ethyl 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)carbamothioyl]diazinane-1-carboxylate

C17H23ClFN3O3S — CID 15590227

IUPACethyl 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)carbamothioyl]diazinane-1-carboxylate
SMILESCCOC(=O)N1CCCCN1C(=S)Nc1cc(OC(C)C)c(Cl)cc1F
InChIInChI=1S/C17H23ClFN3O3S/c1-4-24-17(23)22-8-6-5-7-21(22)16(26)20-14-10-15(25-11(2)3)12(18)9-13(14)19/h9-11H,4-8H2,1-3H3,(H,20,26)
InChIKeyBFTYFSHGGHXSOJ-UHFFFAOYSA-N
MW403.91 g/mol
LogP4.43
Rot. Bonds4

About ethyl 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)carbamothioyl]diazinane-1-carboxylate

ethyl 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)carbamothioyl]diazinane-1-carboxylate (PubChem CID 15590227) has the molecular formula C17H23ClFN3O3S and a molecular weight of 403.91 g/mol. Its IUPAC name is ethyl 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)carbamothioyl]diazinane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)carbamothioyl]diazinane-1-carboxylate
PubChem CID15590227
Molecular FormulaC17H23ClFN3O3S
Molecular Weight403.91 g/mol
Exact Mass403.11
IUPAC Nameethyl 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)carbamothioyl]diazinane-1-carboxylate
SMILESCCOC(=O)N1CCCCN1C(=S)Nc1cc(OC(C)C)c(Cl)cc1F
InChIInChI=1S/C17H23ClFN3O3S/c1-4-24-17(23)22-8-6-5-7-21(22)16(26)20-14-10-15(25-11(2)3)12(18)9-13(14)19/h9-11H,4-8H2,1-3H3,(H,20,26)
InChIKeyBFTYFSHGGHXSOJ-UHFFFAOYSA-N
XLogP4.43
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)carbamothioyl]diazinane-1-carboxylate?
The IUPAC name of ethyl 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)carbamothioyl]diazinane-1-carboxylate (CID 15590227) is ethyl 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)carbamothioyl]diazinane-1-carboxylate.
What is the SMILES notation for ethyl 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)carbamothioyl]diazinane-1-carboxylate?
The canonical SMILES for ethyl 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)carbamothioyl]diazinane-1-carboxylate is CCOC(=O)N1CCCCN1C(=S)Nc1cc(OC(C)C)c(Cl)cc1F.
What is the InChIKey of ethyl 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)carbamothioyl]diazinane-1-carboxylate?
The InChIKey is BFTYFSHGGHXSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClFN3O3S/c1-4-24-17(23)22-8-6-5-7-21(22)16(26)20-14-10-15(25-11(2)3)12(18)9-13(14)19/h9-11H,4-8H2,1-3H3,(H,20,26).
What are the key properties of ethyl 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)carbamothioyl]diazinane-1-carboxylate?
ethyl 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)carbamothioyl]diazinane-1-carboxylate has a molecular weight of 403.91 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)carbamothioyl]diazinane-1-carboxylate is sourced from PubChem (CID 15590227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).