1-[(4-chlorophenyl)methyl]-3-(3-pyrrolidin-1-ylpropyl)thiourea

C15H22ClN3S — CID 10591156

IUPAC1-[(4-chlorophenyl)methyl]-3-(3-pyrrolidin-1-ylpropyl)thiourea
SMILESS=C(NCCCN1CCCC1)NCc1ccc(Cl)cc1
InChIInChI=1S/C15H22ClN3S/c16-14-6-4-13(5-7-14)12-18-15(20)17-8-3-11-19-9-1-2-10-19/h4-7H,1-3,8-12H2,(H2,17,18,20)
InChIKeyFHUGNTNBIYBCRF-UHFFFAOYSA-N
MW311.88 g/mol
LogP2.79
Rot. Bonds6

About 1-[(4-chlorophenyl)methyl]-3-(3-pyrrolidin-1-ylpropyl)thiourea

1-[(4-chlorophenyl)methyl]-3-(3-pyrrolidin-1-ylpropyl)thiourea (PubChem CID 10591156) has the molecular formula C15H22ClN3S and a molecular weight of 311.88 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-(3-pyrrolidin-1-ylpropyl)thiourea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-(3-pyrrolidin-1-ylpropyl)thiourea
PubChem CID10591156
Molecular FormulaC15H22ClN3S
Molecular Weight311.88 g/mol
Exact Mass311.12
IUPAC Name1-[(4-chlorophenyl)methyl]-3-(3-pyrrolidin-1-ylpropyl)thiourea
SMILESS=C(NCCCN1CCCC1)NCc1ccc(Cl)cc1
InChIInChI=1S/C15H22ClN3S/c16-14-6-4-13(5-7-14)12-18-15(20)17-8-3-11-19-9-1-2-10-19/h4-7H,1-3,8-12H2,(H2,17,18,20)
InChIKeyFHUGNTNBIYBCRF-UHFFFAOYSA-N
XLogP2.79
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.88
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(3-pyrrolidin-1-ylpropyl)thiourea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(3-pyrrolidin-1-ylpropyl)thiourea (CID 10591156) is 1-[(4-chlorophenyl)methyl]-3-(3-pyrrolidin-1-ylpropyl)thiourea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-(3-pyrrolidin-1-ylpropyl)thiourea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-(3-pyrrolidin-1-ylpropyl)thiourea is S=C(NCCCN1CCCC1)NCc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-(3-pyrrolidin-1-ylpropyl)thiourea?
The InChIKey is FHUGNTNBIYBCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3S/c16-14-6-4-13(5-7-14)12-18-15(20)17-8-3-11-19-9-1-2-10-19/h4-7H,1-3,8-12H2,(H2,17,18,20).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-(3-pyrrolidin-1-ylpropyl)thiourea?
1-[(4-chlorophenyl)methyl]-3-(3-pyrrolidin-1-ylpropyl)thiourea has a molecular weight of 311.88 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-(3-pyrrolidin-1-ylpropyl)thiourea is sourced from PubChem (CID 10591156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).