1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-[(3R)-pyrrolidin-3-yl]urea

C15H22ClN3OS — CID 131940761

IUPAC1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-[(3R)-pyrrolidin-3-yl]urea
SMILESO=C(NCCCSCc1ccc(Cl)cc1)N[C@@H]1CCNC1
InChIInChI=1S/C15H22ClN3OS/c16-13-4-2-12(3-5-13)11-21-9-1-7-18-15(20)19-14-6-8-17-10-14/h2-5,14,17H,1,6-11H2,(H2,18,19,20)/t14-/m1/s1
InChIKeyYOMZXOORKPOLSM-CQSZACIVSA-N
MW327.88 g/mol
LogP2.62
Rot. Bonds7

About 1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-[(3R)-pyrrolidin-3-yl]urea

1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-[(3R)-pyrrolidin-3-yl]urea (PubChem CID 131940761) has the molecular formula C15H22ClN3OS and a molecular weight of 327.88 g/mol. Its IUPAC name is 1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-[(3R)-pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-[(3R)-pyrrolidin-3-yl]urea
PubChem CID131940761
Molecular FormulaC15H22ClN3OS
Molecular Weight327.88 g/mol
Exact Mass327.12
IUPAC Name1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-[(3R)-pyrrolidin-3-yl]urea
SMILESO=C(NCCCSCc1ccc(Cl)cc1)N[C@@H]1CCNC1
InChIInChI=1S/C15H22ClN3OS/c16-13-4-2-12(3-5-13)11-21-9-1-7-18-15(20)19-14-6-8-17-10-14/h2-5,14,17H,1,6-11H2,(H2,18,19,20)/t14-/m1/s1
InChIKeyYOMZXOORKPOLSM-CQSZACIVSA-N
XLogP2.62
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.88
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-chlorophenyl)methylsulfanyl]-N-piperidin-4-ylacetamide
CID 119388300
1-[(4-chlorophenyl)methyl]-3-piperidin-3-ylurea
CID 117235602
2-(4-chlorophenyl)-N-pyrrolidin-3-ylacetamide
CID 62379159
2-[(4-chlorophenyl)methylcarbamoylamino]-N-pyrrolidin-3-ylacetamide
CID 119451180
4-chloro-N-[(3R)-pyrrolidin-3-yl]benzamide
CID 79685775
4-chloro-N-[4-oxo-4-(pyrrolidin-3-ylamino)butyl]benzamide
CID 119451983
1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(3-hydroxypropyl)urea
CID 110892261
N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-2-morpholin-4-ylacetamide
CID 131937242
2-[(4-chlorophenyl)methylsulfanyl]-N-(piperidin-3-ylmethyl)acetamide;hydrochloride
CID 119462416
2-[(2,4-dichlorophenyl)methylsulfanyl]-N-pyrrolidin-3-ylacetamide;hydrochloride
CID 119451069
1-(4-chlorophenyl)-3-piperidin-4-ylurea;hydrochloride
CID 53255615
1-(pyridin-4-ylmethyl)-3-[(3R)-pyrrolidin-3-yl]urea
CID 86276993

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-[(3R)-pyrrolidin-3-yl]urea?
The IUPAC name of 1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-[(3R)-pyrrolidin-3-yl]urea (CID 131940761) is 1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-[(3R)-pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-[(3R)-pyrrolidin-3-yl]urea?
The canonical SMILES for 1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-[(3R)-pyrrolidin-3-yl]urea is O=C(NCCCSCc1ccc(Cl)cc1)N[C@@H]1CCNC1.
What is the InChIKey of 1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-[(3R)-pyrrolidin-3-yl]urea?
The InChIKey is YOMZXOORKPOLSM-CQSZACIVSA-N. The full InChI is InChI=1S/C15H22ClN3OS/c16-13-4-2-12(3-5-13)11-21-9-1-7-18-15(20)19-14-6-8-17-10-14/h2-5,14,17H,1,6-11H2,(H2,18,19,20)/t14-/m1/s1.
What are the key properties of 1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-[(3R)-pyrrolidin-3-yl]urea?
1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-[(3R)-pyrrolidin-3-yl]urea has a molecular weight of 327.88 g/mol, XLogP of 2.62, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-[(3R)-pyrrolidin-3-yl]urea is sourced from PubChem (CID 131940761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).