(4-chlorophenyl)methyl N-(diaminomethylidene)carbamimidothioate

C9H11ClN4S — CID 11995628

IUPAC(4-chlorophenyl)methyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(/N=C(N)N)SCc1ccc(Cl)cc1
InChIInChI=1S/C9H11ClN4S/c10-7-3-1-6(2-4-7)5-15-9(13)14-8(11)12/h1-4H,5H2,(H5,11,12,13,14)
InChIKeySURMJGLRAYJHBH-UHFFFAOYSA-N
MW242.74 g/mol
LogP1.78
Rot. Bonds2

About (4-chlorophenyl)methyl N-(diaminomethylidene)carbamimidothioate

(4-chlorophenyl)methyl N-(diaminomethylidene)carbamimidothioate (PubChem CID 11995628) has the molecular formula C9H11ClN4S and a molecular weight of 242.74 g/mol. Its IUPAC name is (4-chlorophenyl)methyl N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl N-(diaminomethylidene)carbamimidothioate
PubChem CID11995628
Molecular FormulaC9H11ClN4S
Molecular Weight242.74 g/mol
Exact Mass242.04
IUPAC Name(4-chlorophenyl)methyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(/N=C(N)N)SCc1ccc(Cl)cc1
InChIInChI=1S/C9H11ClN4S/c10-7-3-1-6(2-4-7)5-15-9(13)14-8(11)12/h1-4H,5H2,(H5,11,12,13,14)
InChIKeySURMJGLRAYJHBH-UHFFFAOYSA-N
XLogP1.78
TPSA88.25 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.74
LogP ≤ 51.78
H-Bond Donors ≤ 53
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-chlorophenyl)methyl N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of (4-chlorophenyl)methyl N-(diaminomethylidene)carbamimidothioate (CID 11995628) is (4-chlorophenyl)methyl N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for (4-chlorophenyl)methyl N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for (4-chlorophenyl)methyl N-(diaminomethylidene)carbamimidothioate is [H]/N=C(/N=C(N)N)SCc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)methyl N-(diaminomethylidene)carbamimidothioate?
The InChIKey is SURMJGLRAYJHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN4S/c10-7-3-1-6(2-4-7)5-15-9(13)14-8(11)12/h1-4H,5H2,(H5,11,12,13,14).
What are the key properties of (4-chlorophenyl)methyl N-(diaminomethylidene)carbamimidothioate?
(4-chlorophenyl)methyl N-(diaminomethylidene)carbamimidothioate has a molecular weight of 242.74 g/mol, XLogP of 1.78, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 11995628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).