S-(1H-benzimidazol-2-yl) N-(3,4-dichlorophenyl)carbamothioate

C14H9Cl2N3OS — CID 1219925

IUPACS-(1H-benzimidazol-2-yl) N-(3,4-dichlorophenyl)carbamothioate
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)Sc1nc2ccccc2[nH]1
InChIInChI=1S/C14H9Cl2N3OS/c15-9-6-5-8(7-10(9)16)17-14(20)21-13-18-11-3-1-2-4-12(11)19-13/h1-7H,(H,17,20)(H,18,19)
InChIKeyLMCRHQSLARAXNV-UHFFFAOYSA-N
MW338.22 g/mol
LogP5.19
Rot. Bonds2

About S-(1H-benzimidazol-2-yl) N-(3,4-dichlorophenyl)carbamothioate

S-(1H-benzimidazol-2-yl) N-(3,4-dichlorophenyl)carbamothioate (PubChem CID 1219925) has the molecular formula C14H9Cl2N3OS and a molecular weight of 338.22 g/mol. Its IUPAC name is S-(1H-benzimidazol-2-yl) N-(3,4-dichlorophenyl)carbamothioate.

Molecular Properties

Compound NameS-(1H-benzimidazol-2-yl) N-(3,4-dichlorophenyl)carbamothioate
PubChem CID1219925
Molecular FormulaC14H9Cl2N3OS
Molecular Weight338.22 g/mol
Exact Mass336.98
IUPAC NameS-(1H-benzimidazol-2-yl) N-(3,4-dichlorophenyl)carbamothioate
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)Sc1nc2ccccc2[nH]1
InChIInChI=1S/C14H9Cl2N3OS/c15-9-6-5-8(7-10(9)16)17-14(20)21-13-18-11-3-1-2-4-12(11)19-13/h1-7H,(H,17,20)(H,18,19)
InChIKeyLMCRHQSLARAXNV-UHFFFAOYSA-N
XLogP5.19
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.22
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(1H-benzimidazol-2-yl) N-(3,4-dichlorophenyl)carbamothioate?
The IUPAC name of S-(1H-benzimidazol-2-yl) N-(3,4-dichlorophenyl)carbamothioate (CID 1219925) is S-(1H-benzimidazol-2-yl) N-(3,4-dichlorophenyl)carbamothioate.
What is the SMILES notation for S-(1H-benzimidazol-2-yl) N-(3,4-dichlorophenyl)carbamothioate?
The canonical SMILES for S-(1H-benzimidazol-2-yl) N-(3,4-dichlorophenyl)carbamothioate is O=C(Nc1ccc(Cl)c(Cl)c1)Sc1nc2ccccc2[nH]1.
What is the InChIKey of S-(1H-benzimidazol-2-yl) N-(3,4-dichlorophenyl)carbamothioate?
The InChIKey is LMCRHQSLARAXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2N3OS/c15-9-6-5-8(7-10(9)16)17-14(20)21-13-18-11-3-1-2-4-12(11)19-13/h1-7H,(H,17,20)(H,18,19).
What are the key properties of S-(1H-benzimidazol-2-yl) N-(3,4-dichlorophenyl)carbamothioate?
S-(1H-benzimidazol-2-yl) N-(3,4-dichlorophenyl)carbamothioate has a molecular weight of 338.22 g/mol, XLogP of 5.19, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(1H-benzimidazol-2-yl) N-(3,4-dichlorophenyl)carbamothioate is sourced from PubChem (CID 1219925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).