1-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-3-(1-methyltriazol-4-yl)urea

C14H18ClN5OS — CID 74247222

IUPAC1-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-3-(1-methyltriazol-4-yl)urea
SMILESCn1cc(NC(=O)NCCCSCc2ccccc2Cl)nn1
InChIInChI=1S/C14H18ClN5OS/c1-20-9-13(18-19-20)17-14(21)16-7-4-8-22-10-11-5-2-3-6-12(11)15/h2-3,5-6,9H,4,7-8,10H2,1H3,(H2,16,17,21)
InChIKeyPVNYYSHZHDALBM-UHFFFAOYSA-N
MW339.85 g/mol
LogP2.91
Rot. Bonds7

About 1-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-3-(1-methyltriazol-4-yl)urea

1-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-3-(1-methyltriazol-4-yl)urea (PubChem CID 74247222) has the molecular formula C14H18ClN5OS and a molecular weight of 339.85 g/mol. Its IUPAC name is 1-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-3-(1-methyltriazol-4-yl)urea.

Molecular Properties

Compound Name1-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-3-(1-methyltriazol-4-yl)urea
PubChem CID74247222
Molecular FormulaC14H18ClN5OS
Molecular Weight339.85 g/mol
Exact Mass339.09
IUPAC Name1-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-3-(1-methyltriazol-4-yl)urea
SMILESCn1cc(NC(=O)NCCCSCc2ccccc2Cl)nn1
InChIInChI=1S/C14H18ClN5OS/c1-20-9-13(18-19-20)17-14(21)16-7-4-8-22-10-11-5-2-3-6-12(11)15/h2-3,5-6,9H,4,7-8,10H2,1H3,(H2,16,17,21)
InChIKeyPVNYYSHZHDALBM-UHFFFAOYSA-N
XLogP2.91
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.85
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chlorophenyl)-N-(1-methyltriazol-4-yl)acetamide
CID 112535389
N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(dimethylamino)propanamide
CID 119065161
1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-propylurea
CID 100748298
N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(1,4-dimethylpiperazin-2-yl)acetamide
CID 74241500
(2S)-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(2-oxopyrrolidin-1-yl)propanamide
CID 99946891
N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 74244490
methyl 3-[3-[(2-chlorophenyl)methylsulfanyl]propylcarbamothioylamino]benzoate
CID 100695772
3-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]piperidine-1,3-dicarboxamide
CID 70769016
2-[(2-chlorophenyl)methylsulfanyl]acetamide
CID 958774
1-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-3-(6-methoxy-3-pyridinyl)thiourea
CID 100696168
(1R,2R,4S)-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 154923482
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 43892502

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-3-(1-methyltriazol-4-yl)urea?
The IUPAC name of 1-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-3-(1-methyltriazol-4-yl)urea (CID 74247222) is 1-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-3-(1-methyltriazol-4-yl)urea.
What is the SMILES notation for 1-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-3-(1-methyltriazol-4-yl)urea?
The canonical SMILES for 1-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-3-(1-methyltriazol-4-yl)urea is Cn1cc(NC(=O)NCCCSCc2ccccc2Cl)nn1.
What is the InChIKey of 1-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-3-(1-methyltriazol-4-yl)urea?
The InChIKey is PVNYYSHZHDALBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN5OS/c1-20-9-13(18-19-20)17-14(21)16-7-4-8-22-10-11-5-2-3-6-12(11)15/h2-3,5-6,9H,4,7-8,10H2,1H3,(H2,16,17,21).
What are the key properties of 1-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-3-(1-methyltriazol-4-yl)urea?
1-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-3-(1-methyltriazol-4-yl)urea has a molecular weight of 339.85 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-3-(1-methyltriazol-4-yl)urea is sourced from PubChem (CID 74247222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).