(2-chlorophenyl)methyl N'-(cyclopentylideneamino)carbamimidothioate

C13H16ClN3S — CID 6536764

IUPAC(2-chlorophenyl)methyl N'-(cyclopentylideneamino)carbamimidothioate
SMILESN/C(=N/N=C1CCCC1)SCc1ccccc1Cl
InChIInChI=1S/C13H16ClN3S/c14-12-8-4-1-5-10(12)9-18-13(15)17-16-11-6-2-3-7-11/h1,4-5,8H,2-3,6-7,9H2,(H2,15,17)
InChIKeyYZERSIFOLYJWIV-UHFFFAOYSA-N
MW281.81 g/mol
LogP3.82
Rot. Bonds3

About (2-chlorophenyl)methyl N'-(cyclopentylideneamino)carbamimidothioate

(2-chlorophenyl)methyl N'-(cyclopentylideneamino)carbamimidothioate (PubChem CID 6536764) has the molecular formula C13H16ClN3S and a molecular weight of 281.81 g/mol. Its IUPAC name is (2-chlorophenyl)methyl N'-(cyclopentylideneamino)carbamimidothioate.

Molecular Properties

Compound Name(2-chlorophenyl)methyl N'-(cyclopentylideneamino)carbamimidothioate
PubChem CID6536764
Molecular FormulaC13H16ClN3S
Molecular Weight281.81 g/mol
Exact Mass281.08
IUPAC Name(2-chlorophenyl)methyl N'-(cyclopentylideneamino)carbamimidothioate
SMILESN/C(=N/N=C1CCCC1)SCc1ccccc1Cl
InChIInChI=1S/C13H16ClN3S/c14-12-8-4-1-5-10(12)9-18-13(15)17-16-11-6-2-3-7-11/h1,4-5,8H,2-3,6-7,9H2,(H2,15,17)
InChIKeyYZERSIFOLYJWIV-UHFFFAOYSA-N
XLogP3.82
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.81
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl N'-(cyclopentylideneamino)carbamimidothioate?
The IUPAC name of (2-chlorophenyl)methyl N'-(cyclopentylideneamino)carbamimidothioate (CID 6536764) is (2-chlorophenyl)methyl N'-(cyclopentylideneamino)carbamimidothioate.
What is the SMILES notation for (2-chlorophenyl)methyl N'-(cyclopentylideneamino)carbamimidothioate?
The canonical SMILES for (2-chlorophenyl)methyl N'-(cyclopentylideneamino)carbamimidothioate is N/C(=N/N=C1CCCC1)SCc1ccccc1Cl.
What is the InChIKey of (2-chlorophenyl)methyl N'-(cyclopentylideneamino)carbamimidothioate?
The InChIKey is YZERSIFOLYJWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3S/c14-12-8-4-1-5-10(12)9-18-13(15)17-16-11-6-2-3-7-11/h1,4-5,8H,2-3,6-7,9H2,(H2,15,17).
What are the key properties of (2-chlorophenyl)methyl N'-(cyclopentylideneamino)carbamimidothioate?
(2-chlorophenyl)methyl N'-(cyclopentylideneamino)carbamimidothioate has a molecular weight of 281.81 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl N'-(cyclopentylideneamino)carbamimidothioate is sourced from PubChem (CID 6536764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).