S-[(2-chlorophenyl)methyl] carbamothioate

C8H8ClNOS — CID 174461551

IUPACS-[(2-chlorophenyl)methyl] carbamothioate
SMILESNC(=O)SCc1ccccc1Cl
InChIInChI=1S/C8H8ClNOS/c9-7-4-2-1-3-6(7)5-12-8(10)11/h1-4H,5H2,(H2,10,11)
InChIKeyZPRZRZGSMXIMTB-UHFFFAOYSA-N
MW201.68 g/mol
LogP2.65
Rot. Bonds2

About S-[(2-chlorophenyl)methyl] carbamothioate

S-[(2-chlorophenyl)methyl] carbamothioate (PubChem CID 174461551) has the molecular formula C8H8ClNOS and a molecular weight of 201.68 g/mol. Its IUPAC name is S-[(2-chlorophenyl)methyl] carbamothioate.

Molecular Properties

Compound NameS-[(2-chlorophenyl)methyl] carbamothioate
PubChem CID174461551
Molecular FormulaC8H8ClNOS
Molecular Weight201.68 g/mol
Exact Mass201.00
IUPAC NameS-[(2-chlorophenyl)methyl] carbamothioate
SMILESNC(=O)SCc1ccccc1Cl
InChIInChI=1S/C8H8ClNOS/c9-7-4-2-1-3-6(7)5-12-8(10)11/h1-4H,5H2,(H2,10,11)
InChIKeyZPRZRZGSMXIMTB-UHFFFAOYSA-N
XLogP2.65
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.68
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 958774
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(2-chlorophenyl)methyl N'-(2-methylpropyl)carbamimidothioate
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2-[(2-chlorophenyl)methylsulfanyl]ethanimidamide
CID 103288606
4-[(2-chlorophenyl)methylsulfanylmethyl]benzohydrazide
CID 103290660
S-[[2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl] carbamothioate;hydrobromide
CID 142560569
3-amino-4-[(2-chlorophenyl)methylsulfanylmethyl]benzamide
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(2-chlorophenyl)methyl N'-(cyclopentylideneamino)carbamimidothioate
CID 6536764
(2-chlorophenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate
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methyl 2-[(2-chlorophenyl)methylsulfanyl]propanoate
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2-[(2-chlorophenyl)methylsulfanyl]-2-methylpropanoic acid
CID 79015641

Frequently Asked Questions

What is the IUPAC name of S-[(2-chlorophenyl)methyl] carbamothioate?
The IUPAC name of S-[(2-chlorophenyl)methyl] carbamothioate (CID 174461551) is S-[(2-chlorophenyl)methyl] carbamothioate.
What is the SMILES notation for S-[(2-chlorophenyl)methyl] carbamothioate?
The canonical SMILES for S-[(2-chlorophenyl)methyl] carbamothioate is NC(=O)SCc1ccccc1Cl.
What is the InChIKey of S-[(2-chlorophenyl)methyl] carbamothioate?
The InChIKey is ZPRZRZGSMXIMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNOS/c9-7-4-2-1-3-6(7)5-12-8(10)11/h1-4H,5H2,(H2,10,11).
What are the key properties of S-[(2-chlorophenyl)methyl] carbamothioate?
S-[(2-chlorophenyl)methyl] carbamothioate has a molecular weight of 201.68 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2-chlorophenyl)methyl] carbamothioate is sourced from PubChem (CID 174461551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).