3-(1H-imidazol-5-yl)propyl N'-[(2-chlorophenyl)methyl]carbamimidothioate

C14H17ClN4S — CID 45267230

IUPAC3-(1H-imidazol-5-yl)propyl N'-[(2-chlorophenyl)methyl]carbamimidothioate
SMILESN/C(=N/Cc1ccccc1Cl)SCCCc1cnc[nH]1
InChIInChI=1S/C14H17ClN4S/c15-13-6-2-1-4-11(13)8-18-14(16)20-7-3-5-12-9-17-10-19-12/h1-2,4,6,9-10H,3,5,7-8H2,(H2,16,18)(H,17,19)
InChIKeyXIRFTMAJUYTWHW-UHFFFAOYSA-N
MW308.84 g/mol
LogP3.24
Rot. Bonds6

About 3-(1H-imidazol-5-yl)propyl N'-[(2-chlorophenyl)methyl]carbamimidothioate

3-(1H-imidazol-5-yl)propyl N'-[(2-chlorophenyl)methyl]carbamimidothioate (PubChem CID 45267230) has the molecular formula C14H17ClN4S and a molecular weight of 308.84 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)propyl N'-[(2-chlorophenyl)methyl]carbamimidothioate.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)propyl N'-[(2-chlorophenyl)methyl]carbamimidothioate
PubChem CID45267230
Molecular FormulaC14H17ClN4S
Molecular Weight308.84 g/mol
Exact Mass308.09
IUPAC Name3-(1H-imidazol-5-yl)propyl N'-[(2-chlorophenyl)methyl]carbamimidothioate
SMILESN/C(=N/Cc1ccccc1Cl)SCCCc1cnc[nH]1
InChIInChI=1S/C14H17ClN4S/c15-13-6-2-1-4-11(13)8-18-14(16)20-7-3-5-12-9-17-10-19-12/h1-2,4,6,9-10H,3,5,7-8H2,(H2,16,18)(H,17,19)
InChIKeyXIRFTMAJUYTWHW-UHFFFAOYSA-N
XLogP3.24
TPSA67.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.84
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-(1H-imidazol-5-yl)propyl N'-[(2-chlorophenyl)methyl]carbamimidothioate?
The IUPAC name of 3-(1H-imidazol-5-yl)propyl N'-[(2-chlorophenyl)methyl]carbamimidothioate (CID 45267230) is 3-(1H-imidazol-5-yl)propyl N'-[(2-chlorophenyl)methyl]carbamimidothioate.
What is the SMILES notation for 3-(1H-imidazol-5-yl)propyl N'-[(2-chlorophenyl)methyl]carbamimidothioate?
The canonical SMILES for 3-(1H-imidazol-5-yl)propyl N'-[(2-chlorophenyl)methyl]carbamimidothioate is N/C(=N/Cc1ccccc1Cl)SCCCc1cnc[nH]1.
What is the InChIKey of 3-(1H-imidazol-5-yl)propyl N'-[(2-chlorophenyl)methyl]carbamimidothioate?
The InChIKey is XIRFTMAJUYTWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4S/c15-13-6-2-1-4-11(13)8-18-14(16)20-7-3-5-12-9-17-10-19-12/h1-2,4,6,9-10H,3,5,7-8H2,(H2,16,18)(H,17,19).
What are the key properties of 3-(1H-imidazol-5-yl)propyl N'-[(2-chlorophenyl)methyl]carbamimidothioate?
3-(1H-imidazol-5-yl)propyl N'-[(2-chlorophenyl)methyl]carbamimidothioate has a molecular weight of 308.84 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-yl)propyl N'-[(2-chlorophenyl)methyl]carbamimidothioate is sourced from PubChem (CID 45267230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).