(4-chloro-3-methylphenyl)methyl carbamimidothioate

C9H11ClN2S — CID 90322877

IUPAC(4-chloro-3-methylphenyl)methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1ccc(Cl)c(C)c1
InChIInChI=1S/C9H11ClN2S/c1-6-4-7(2-3-8(6)10)5-13-9(11)12/h2-4H,5H2,1H3,(H3,11,12)
InChIKeyZZTPRCKMSAXQMZ-UHFFFAOYSA-N
MW214.72 g/mol
LogP2.78
Rot. Bonds2

About (4-chloro-3-methylphenyl)methyl carbamimidothioate

(4-chloro-3-methylphenyl)methyl carbamimidothioate (PubChem CID 90322877) has the molecular formula C9H11ClN2S and a molecular weight of 214.72 g/mol. Its IUPAC name is (4-chloro-3-methylphenyl)methyl carbamimidothioate.

Molecular Properties

Compound Name(4-chloro-3-methylphenyl)methyl carbamimidothioate
PubChem CID90322877
Molecular FormulaC9H11ClN2S
Molecular Weight214.72 g/mol
Exact Mass214.03
IUPAC Name(4-chloro-3-methylphenyl)methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1ccc(Cl)c(C)c1
InChIInChI=1S/C9H11ClN2S/c1-6-4-7(2-3-8(6)10)5-13-9(11)12/h2-4H,5H2,1H3,(H3,11,12)
InChIKeyZZTPRCKMSAXQMZ-UHFFFAOYSA-N
XLogP2.78
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.72
LogP ≤ 52.78
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 (4-chloro-3-methylphenyl)methyl carbamimidothioate?
The IUPAC name of (4-chloro-3-methylphenyl)methyl carbamimidothioate (CID 90322877) is (4-chloro-3-methylphenyl)methyl carbamimidothioate.
What is the SMILES notation for (4-chloro-3-methylphenyl)methyl carbamimidothioate?
The canonical SMILES for (4-chloro-3-methylphenyl)methyl carbamimidothioate is [H]/N=C(\N)SCc1ccc(Cl)c(C)c1.
What is the InChIKey of (4-chloro-3-methylphenyl)methyl carbamimidothioate?
The InChIKey is ZZTPRCKMSAXQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2S/c1-6-4-7(2-3-8(6)10)5-13-9(11)12/h2-4H,5H2,1H3,(H3,11,12).
What are the key properties of (4-chloro-3-methylphenyl)methyl carbamimidothioate?
(4-chloro-3-methylphenyl)methyl carbamimidothioate has a molecular weight of 214.72 g/mol, XLogP of 2.78, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-methylphenyl)methyl carbamimidothioate is sourced from PubChem (CID 90322877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).