4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;4-[[4-(dimethylamino)cyclohexyl]amino]-N,N-dimethyl-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;methane

C42H56ClN9O2S2 — CID 157311612

IUPAC4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;4-[[4-(dimethylamino)cyclohexyl]amino]-N,N-dimethyl-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;methane
SMILESC.C.CN(C)C(=O)c1ccc2sc3ncnc(NC4CCC(N(C)C)CC4)c3c2c1.CN(C)C1CCC(Nc2ncnc3sc4ccc(C(=O)Cl)cc4c23)CC1
InChIInChI=1S/C21H27N5OS.C19H21ClN4OS.2CH4/c1-25(2)15-8-6-14(7-9-15)24-19-18-16-11-13(21(27)26(3)4)5-10-17(16)28-20(18)23-12-22-19;1-24(2)13-6-4-12(5-7-13)23-18-16-14-9-11(17(20)25)3-8-15(14)26-19(16)22-10-21-18;;/h5,10-12,14-15H,6-9H2,1-4H3,(H,22,23,24);3,8-10,12-13H,4-7H2,1-2H3,(H,21,22,23);2*1H4
InChIKeyBDCKHXHUEVACHQ-UHFFFAOYSA-N
MW818.56 g/mol
LogP9.61
Rot. Bonds8

About 4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;4-[[4-(dimethylamino)cyclohexyl]amino]-N,N-dimethyl-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;methane

4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;4-[[4-(dimethylamino)cyclohexyl]amino]-N,N-dimethyl-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;methane (PubChem CID 157311612) has the molecular formula C42H56ClN9O2S2 and a molecular weight of 818.56 g/mol. Its IUPAC name is 4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;4-[[4-(dimethylamino)cyclohexyl]amino]-N,N-dimethyl-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;methane.

Molecular Properties

Compound Name4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;4-[[4-(dimethylamino)cyclohexyl]amino]-N,N-dimethyl-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;methane
PubChem CID157311612
Molecular FormulaC42H56ClN9O2S2
Molecular Weight818.56 g/mol
Exact Mass817.37
IUPAC Name4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;4-[[4-(dimethylamino)cyclohexyl]amino]-N,N-dimethyl-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;methane
SMILESC.C.CN(C)C(=O)c1ccc2sc3ncnc(NC4CCC(N(C)C)CC4)c3c2c1.CN(C)C1CCC(Nc2ncnc3sc4ccc(C(=O)Cl)cc4c23)CC1
InChIInChI=1S/C21H27N5OS.C19H21ClN4OS.2CH4/c1-25(2)15-8-6-14(7-9-15)24-19-18-16-11-13(21(27)26(3)4)5-10-17(16)28-20(18)23-12-22-19;1-24(2)13-6-4-12(5-7-13)23-18-16-14-9-11(17(20)25)3-8-15(14)26-19(16)22-10-21-18;;/h5,10-12,14-15H,6-9H2,1-4H3,(H,22,23,24);3,8-10,12-13H,4-7H2,1-2H3,(H,21,22,23);2*1H4
InChIKeyBDCKHXHUEVACHQ-UHFFFAOYSA-N
XLogP9.61
TPSA119.48 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500818.56
LogP ≤ 59.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;4-[[4-(dimethylamino)cyclohexyl]amino]-N,N-dimethyl-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;4-[[4-(dimethylamino)cyclohexyl]amino]-N,N-dimethyl-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;methane?
The IUPAC name of 4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;4-[[4-(dimethylamino)cyclohexyl]amino]-N,N-dimethyl-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;methane (CID 157311612) is 4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;4-[[4-(dimethylamino)cyclohexyl]amino]-N,N-dimethyl-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;methane.
What is the SMILES notation for 4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;4-[[4-(dimethylamino)cyclohexyl]amino]-N,N-dimethyl-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;methane?
The canonical SMILES for 4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;4-[[4-(dimethylamino)cyclohexyl]amino]-N,N-dimethyl-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;methane is C.C.CN(C)C(=O)c1ccc2sc3ncnc(NC4CCC(N(C)C)CC4)c3c2c1.CN(C)C1CCC(Nc2ncnc3sc4ccc(C(=O)Cl)cc4c23)CC1.
What is the InChIKey of 4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;4-[[4-(dimethylamino)cyclohexyl]amino]-N,N-dimethyl-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;methane?
The InChIKey is BDCKHXHUEVACHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5OS.C19H21ClN4OS.2CH4/c1-25(2)15-8-6-14(7-9-15)24-19-18-16-11-13(21(27)26(3)4)5-10-17(16)28-20(18)23-12-22-19;1-24(2)13-6-4-12(5-7-13)23-18-16-14-9-11(17(20)25)3-8-15(14)26-19(16)22-10-21-18;;/h5,10-12,14-15H,6-9H2,1-4H3,(H,22,23,24);3,8-10,12-13H,4-7H2,1-2H3,(H,21,22,23);2*1H4.
What are the key properties of 4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;4-[[4-(dimethylamino)cyclohexyl]amino]-N,N-dimethyl-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;methane?
4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;4-[[4-(dimethylamino)cyclohexyl]amino]-N,N-dimethyl-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;methane has a molecular weight of 818.56 g/mol, XLogP of 9.61, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(dimethylamino)cyclohexyl]amino]-[1]benzothiolo[2,3-d]pyrimidine-6-carbonyl chloride;4-[[4-(dimethylamino)cyclohexyl]amino]-N,N-dimethyl-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide;methane is sourced from PubChem (CID 157311612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).