1-[(4-chlorophenyl)methyl]-3-[3-(dimethylamino)propyl]thiourea

C13H20ClN3S — CID 2207176

IUPAC1-[(4-chlorophenyl)methyl]-3-[3-(dimethylamino)propyl]thiourea
SMILESCN(C)CCCNC(=S)NCc1ccc(Cl)cc1
InChIInChI=1S/C13H20ClN3S/c1-17(2)9-3-8-15-13(18)16-10-11-4-6-12(14)7-5-11/h4-7H,3,8-10H2,1-2H3,(H2,15,16,18)
InChIKeyUYTSDSRWPQTCFU-UHFFFAOYSA-N
MW285.84 g/mol
LogP2.26
Rot. Bonds6

About 1-[(4-chlorophenyl)methyl]-3-[3-(dimethylamino)propyl]thiourea

1-[(4-chlorophenyl)methyl]-3-[3-(dimethylamino)propyl]thiourea (PubChem CID 2207176) has the molecular formula C13H20ClN3S and a molecular weight of 285.84 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[3-(dimethylamino)propyl]thiourea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[3-(dimethylamino)propyl]thiourea
PubChem CID2207176
Molecular FormulaC13H20ClN3S
Molecular Weight285.84 g/mol
Exact Mass285.11
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[3-(dimethylamino)propyl]thiourea
SMILESCN(C)CCCNC(=S)NCc1ccc(Cl)cc1
InChIInChI=1S/C13H20ClN3S/c1-17(2)9-3-8-15-13(18)16-10-11-4-6-12(14)7-5-11/h4-7H,3,8-10H2,1-2H3,(H2,15,16,18)
InChIKeyUYTSDSRWPQTCFU-UHFFFAOYSA-N
XLogP2.26
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.84
LogP ≤ 52.26
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-(dimethylamino)propyl]thiourea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[3-(dimethylamino)propyl]thiourea (CID 2207176) is 1-[(4-chlorophenyl)methyl]-3-[3-(dimethylamino)propyl]thiourea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[3-(dimethylamino)propyl]thiourea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[3-(dimethylamino)propyl]thiourea is CN(C)CCCNC(=S)NCc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[3-(dimethylamino)propyl]thiourea?
The InChIKey is UYTSDSRWPQTCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3S/c1-17(2)9-3-8-15-13(18)16-10-11-4-6-12(14)7-5-11/h4-7H,3,8-10H2,1-2H3,(H2,15,16,18).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[3-(dimethylamino)propyl]thiourea?
1-[(4-chlorophenyl)methyl]-3-[3-(dimethylamino)propyl]thiourea has a molecular weight of 285.84 g/mol, XLogP of 2.26, 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-(dimethylamino)propyl]thiourea is sourced from PubChem (CID 2207176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).