2-chloropyrimidin-5-amine;N-(2-chloropyrimidin-5-yl)-3-fluoro-4-propan-2-ylsulfanylbenzamide;N-(2-chloropyrimidin-5-yl)-3-fluoro-4-propan-2-ylsulfonylbenzamide;3,4-difluorobenzoic acid;3-fluoro-4-propan-2-ylsulfanylbenzoic acid;methane;propane-2-thiol

C53H57Cl3F5N9O8S4 — CID 157098616

IUPAC2-chloropyrimidin-5-amine;N-(2-chloropyrimidin-5-yl)-3-fluoro-4-propan-2-ylsulfanylbenzamide;N-(2-chloropyrimidin-5-yl)-3-fluoro-4-propan-2-ylsulfonylbenzamide;3,4-difluorobenzoic acid;3-fluoro-4-propan-2-ylsulfanylbenzoic acid;methane;propane-2-thiol
SMILESC.CC(C)S.CC(C)S(=O)(=O)c1ccc(C(=O)Nc2cnc(Cl)nc2)cc1F.CC(C)Sc1ccc(C(=O)Nc2cnc(Cl)nc2)cc1F.CC(C)Sc1ccc(C(=O)O)cc1F.Nc1cnc(Cl)nc1.O=C(O)c1ccc(F)c(F)c1
InChIInChI=1S/C14H13ClFN3O3S.C14H13ClFN3OS.C10H11FO2S.C7H4F2O2.C4H4ClN3.C3H8S.CH4/c1-8(2)23(21,22)12-4-3-9(5-11(12)16)13(20)19-10-6-17-14(15)18-7-10;1-8(2)21-12-4-3-9(5-11(12)16)13(20)19-10-6-17-14(15)18-7-10;1-6(2)14-9-4-3-7(10(12)13)5-8(9)11;8-5-2-1-4(7(10)11)3-6(5)9;5-4-7-1-3(6)2-8-4;1-3(2)4;/h3-8H,1-2H3,(H,19,20);3-8H,1-2H3,(H,19,20);3-6H,1-2H3,(H,12,13);1-3H,(H,10,11);1-2H,6H2;3-4H,1-2H3;1H4
InChIKeyAFMREQFNHLZTIO-UHFFFAOYSA-N
MW1277.71 g/mol
LogP14.09
Rot. Bonds12

About 2-chloropyrimidin-5-amine;N-(2-chloropyrimidin-5-yl)-3-fluoro-4-propan-2-ylsulfanylbenzamide;N-(2-chloropyrimidin-5-yl)-3-fluoro-4-propan-2-ylsulfonylbenzamide;3,4-difluorobenzoic acid;3-fluoro-4-propan-2-ylsulfanylbenzoic acid;methane;propane-2-thiol

2-chloropyrimidin-5-amine;N-(2-chloropyrimidin-5-yl)-3-fluoro-4-propan-2-ylsulfanylbenzamide;N-(2-chloropyrimidin-5-yl)-3-fluoro-4-propan-2-ylsulfonylbenzamide;3,4-difluorobenzoic acid;3-fluoro-4-propan-2-ylsulfanylbenzoic acid;methane;propane-2-thiol (PubChem CID 157098616) has the molecular formula C53H57Cl3F5N9O8S4 and a molecular weight of 1277.71 g/mol. Its IUPAC name is 2-chloropyrimidin-5-amine;N-(2-chloropyrimidin-5-yl)-3-fluoro-4-propan-2-ylsulfanylbenzamide;N-(2-chloropyrimidin-5-yl)-3-fluoro-4-propan-2-ylsulfonylbenzamide;3,4-difluorobenzoic acid;3-fluoro-4-propan-2-ylsulfanylbenzoic acid;methane;propane-2-thiol.

Molecular Properties

Compound Name2-chloropyrimidin-5-amine;N-(2-chloropyrimidin-5-yl)-3-fluoro-4-propan-2-ylsulfanylbenzamide;N-(2-chloropyrimidin-5-yl)-3-fluoro-4-propan-2-ylsulfonylbenzamide;3,4-difluorobenzoic acid;3-fluoro-4-propan-2-ylsulfanylbenzoic acid;methane;propane-2-thiol
PubChem CID157098616
Molecular FormulaC53H57Cl3F5N9O8S4
Molecular Weight1277.71 g/mol
Exact Mass1275.22
IUPAC Name2-chloropyrimidin-5-amine;N-(2-chloropyrimidin-5-yl)-3-fluoro-4-propan-2-ylsulfanylbenzamide;N-(2-chloropyrimidin-5-yl)-3-fluoro-4-propan-2-ylsulfonylbenzamide;3,4-difluorobenzoic acid;3-fluoro-4-propan-2-ylsulfanylbenzoic acid;methane;propane-2-thiol
SMILESC.CC(C)S.CC(C)S(=O)(=O)c1ccc(C(=O)Nc2cnc(Cl)nc2)cc1F.CC(C)Sc1ccc(C(=O)Nc2cnc(Cl)nc2)cc1F.CC(C)Sc1ccc(C(=O)O)cc1F.Nc1cnc(Cl)nc1.O=C(O)c1ccc(F)c(F)c1
InChIInChI=1S/C14H13ClFN3O3S.C14H13ClFN3OS.C10H11FO2S.C7H4F2O2.C4H4ClN3.C3H8S.CH4/c1-8(2)23(21,22)12-4-3-9(5-11(12)16)13(20)19-10-6-17-14(15)18-7-10;1-8(2)21-12-4-3-9(5-11(12)16)13(20)19-10-6-17-14(15)18-7-10;1-6(2)14-9-4-3-7(10(12)13)5-8(9)11;8-5-2-1-4(7(10)11)3-6(5)9;5-4-7-1-3(6)2-8-4;1-3(2)4;/h3-8H,1-2H3,(H,19,20);3-8H,1-2H3,(H,19,20);3-6H,1-2H3,(H,12,13);1-3H,(H,10,11);1-2H,6H2;3-4H,1-2H3;1H4
InChIKeyAFMREQFNHLZTIO-UHFFFAOYSA-N
XLogP14.09
TPSA270.30 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001277.71
LogP ≤ 514.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloropyrimidin-5-amine;N-(2-chloropyrimidin-5-yl)-3-fluoro-4-propan-2-ylsulfanylbenzamide;N-(2-chloropyrimidin-5-yl)-3-fluoro-4-propan-2-ylsulfonylbenzamide;3,4-difluorobenzoic acid;3-fluoro-4-propan-2-ylsulfanylbenzoic acid;methane;propane-2-thiol?
The IUPAC name of 2-chloropyrimidin-5-amine;N-(2-chloropyrimidin-5-yl)-3-fluoro-4-propan-2-ylsulfanylbenzamide;N-(2-chloropyrimidin-5-yl)-3-fluoro-4-propan-2-ylsulfonylbenzamide;3,4-difluorobenzoic acid;3-fluoro-4-propan-2-ylsulfanylbenzoic acid;methane;propane-2-thiol (CID 157098616) is 2-chloropyrimidin-5-amine;N-(2-chloropyrimidin-5-yl)-3-fluoro-4-propan-2-ylsulfanylbenzamide;N-(2-chloropyrimidin-5-yl)-3-fluoro-4-propan-2-ylsulfonylbenzamide;3,4-difluorobenzoic acid;3-fluoro-4-propan-2-ylsulfanylbenzoic acid;methane;propane-2-thiol.
What is the SMILES notation for 2-chloropyrimidin-5-amine;N-(2-chloropyrimidin-5-yl)-3-fluoro-4-propan-2-ylsulfanylbenzamide;N-(2-chloropyrimidin-5-yl)-3-fluoro-4-propan-2-ylsulfonylbenzamide;3,4-difluorobenzoic acid;3-fluoro-4-propan-2-ylsulfanylbenzoic acid;methane;propane-2-thiol?
The canonical SMILES for 2-chloropyrimidin-5-amine;N-(2-chloropyrimidin-5-yl)-3-fluoro-4-propan-2-ylsulfanylbenzamide;N-(2-chloropyrimidin-5-yl)-3-fluoro-4-propan-2-ylsulfonylbenzamide;3,4-difluorobenzoic acid;3-fluoro-4-propan-2-ylsulfanylbenzoic acid;methane;propane-2-thiol is C.CC(C)S.CC(C)S(=O)(=O)c1ccc(C(=O)Nc2cnc(Cl)nc2)cc1F.CC(C)Sc1ccc(C(=O)Nc2cnc(Cl)nc2)cc1F.CC(C)Sc1ccc(C(=O)O)cc1F.Nc1cnc(Cl)nc1.O=C(O)c1ccc(F)c(F)c1.
What is the InChIKey of 2-chloropyrimidin-5-amine;N-(2-chloropyrimidin-5-yl)-3-fluoro-4-propan-2-ylsulfanylbenzamide;N-(2-chloropyrimidin-5-yl)-3-fluoro-4-propan-2-ylsulfonylbenzamide;3,4-difluorobenzoic acid;3-fluoro-4-propan-2-ylsulfanylbenzoic acid;methane;propane-2-thiol?
The InChIKey is AFMREQFNHLZTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFN3O3S.C14H13ClFN3OS.C10H11FO2S.C7H4F2O2.C4H4ClN3.C3H8S.CH4/c1-8(2)23(21,22)12-4-3-9(5-11(12)16)13(20)19-10-6-17-14(15)18-7-10;1-8(2)21-12-4-3-9(5-11(12)16)13(20)19-10-6-17-14(15)18-7-10;1-6(2)14-9-4-3-7(10(12)13)5-8(9)11;8-5-2-1-4(7(10)11)3-6(5)9;5-4-7-1-3(6)2-8-4;1-3(2)4;/h3-8H,1-2H3,(H,19,20);3-8H,1-2H3,(H,19,20);3-6H,1-2H3,(H,12,13);1-3H,(H,10,11);1-2H,6H2;3-4H,1-2H3;1H4.
What are the key properties of 2-chloropyrimidin-5-amine;N-(2-chloropyrimidin-5-yl)-3-fluoro-4-propan-2-ylsulfanylbenzamide;N-(2-chloropyrimidin-5-yl)-3-fluoro-4-propan-2-ylsulfonylbenzamide;3,4-difluorobenzoic acid;3-fluoro-4-propan-2-ylsulfanylbenzoic acid;methane;propane-2-thiol?
2-chloropyrimidin-5-amine;N-(2-chloropyrimidin-5-yl)-3-fluoro-4-propan-2-ylsulfanylbenzamide;N-(2-chloropyrimidin-5-yl)-3-fluoro-4-propan-2-ylsulfonylbenzamide;3,4-difluorobenzoic acid;3-fluoro-4-propan-2-ylsulfanylbenzoic acid;methane;propane-2-thiol has a molecular weight of 1277.71 g/mol, XLogP of 14.09, 12 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloropyrimidin-5-amine;N-(2-chloropyrimidin-5-yl)-3-fluoro-4-propan-2-ylsulfanylbenzamide;N-(2-chloropyrimidin-5-yl)-3-fluoro-4-propan-2-ylsulfonylbenzamide;3,4-difluorobenzoic acid;3-fluoro-4-propan-2-ylsulfanylbenzoic acid;methane;propane-2-thiol is sourced from PubChem (CID 157098616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).