2-(4-chlorophenyl)ethyl carbamimidothioate

C9H11ClN2S — CID 18314043

IUPAC2-(4-chlorophenyl)ethyl carbamimidothioate
SMILES[H]/N=C(\N)SCCc1ccc(Cl)cc1
InChIInChI=1S/C9H11ClN2S/c10-8-3-1-7(2-4-8)5-6-13-9(11)12/h1-4H,5-6H2,(H3,11,12)
InChIKeyCWECCPVECKBNJG-UHFFFAOYSA-N
MW214.72 g/mol
LogP2.51
Rot. Bonds3

About 2-(4-chlorophenyl)ethyl carbamimidothioate

2-(4-chlorophenyl)ethyl carbamimidothioate (PubChem CID 18314043) has the molecular formula C9H11ClN2S and a molecular weight of 214.72 g/mol. Its IUPAC name is 2-(4-chlorophenyl)ethyl carbamimidothioate.

Molecular Properties

Compound Name2-(4-chlorophenyl)ethyl carbamimidothioate
PubChem CID18314043
Molecular FormulaC9H11ClN2S
Molecular Weight214.72 g/mol
Exact Mass214.03
IUPAC Name2-(4-chlorophenyl)ethyl carbamimidothioate
SMILES[H]/N=C(\N)SCCc1ccc(Cl)cc1
InChIInChI=1S/C9H11ClN2S/c10-8-3-1-7(2-4-8)5-6-13-9(11)12/h1-4H,5-6H2,(H3,11,12)
InChIKeyCWECCPVECKBNJG-UHFFFAOYSA-N
XLogP2.51
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.72
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)ethyl carbamimidothioate?
The IUPAC name of 2-(4-chlorophenyl)ethyl carbamimidothioate (CID 18314043) is 2-(4-chlorophenyl)ethyl carbamimidothioate.
What is the SMILES notation for 2-(4-chlorophenyl)ethyl carbamimidothioate?
The canonical SMILES for 2-(4-chlorophenyl)ethyl carbamimidothioate is [H]/N=C(\N)SCCc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)ethyl carbamimidothioate?
The InChIKey is CWECCPVECKBNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2S/c10-8-3-1-7(2-4-8)5-6-13-9(11)12/h1-4H,5-6H2,(H3,11,12).
What are the key properties of 2-(4-chlorophenyl)ethyl carbamimidothioate?
2-(4-chlorophenyl)ethyl carbamimidothioate has a molecular weight of 214.72 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)ethyl carbamimidothioate is sourced from PubChem (CID 18314043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).