1-[2-(4-chlorophenyl)ethyl]-3-(1-phenylpropyl)thiourea

C18H21ClN2S — CID 5000601

IUPAC1-[2-(4-chlorophenyl)ethyl]-3-(1-phenylpropyl)thiourea
SMILESCCC(NC(=S)NCCc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C18H21ClN2S/c1-2-17(15-6-4-3-5-7-15)21-18(22)20-13-12-14-8-10-16(19)11-9-14/h3-11,17H,2,12-13H2,1H3,(H2,20,21,22)
InChIKeySAYQHZQBLGKDOJ-UHFFFAOYSA-N
MW332.90 g/mol
LogP4.50
Rot. Bonds6

About 1-[2-(4-chlorophenyl)ethyl]-3-(1-phenylpropyl)thiourea

1-[2-(4-chlorophenyl)ethyl]-3-(1-phenylpropyl)thiourea (PubChem CID 5000601) has the molecular formula C18H21ClN2S and a molecular weight of 332.90 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-3-(1-phenylpropyl)thiourea.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)ethyl]-3-(1-phenylpropyl)thiourea
PubChem CID5000601
Molecular FormulaC18H21ClN2S
Molecular Weight332.90 g/mol
Exact Mass332.11
IUPAC Name1-[2-(4-chlorophenyl)ethyl]-3-(1-phenylpropyl)thiourea
SMILESCCC(NC(=S)NCCc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C18H21ClN2S/c1-2-17(15-6-4-3-5-7-15)21-18(22)20-13-12-14-8-10-16(19)11-9-14/h3-11,17H,2,12-13H2,1H3,(H2,20,21,22)
InChIKeySAYQHZQBLGKDOJ-UHFFFAOYSA-N
XLogP4.50
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.90
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-(1-phenylpropyl)thiourea
CID 19675340
1-(2-phenylethyl)-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea
CID 17284156
1-(3-ethoxypropyl)-3-(1-phenylpropyl)thiourea
CID 115596881
1-benzhydryl-3-[2-(3,4-dichlorophenyl)ethyl]thiourea
CID 3783994
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[(1R)-1-(4-propan-2-ylphenyl)propyl]thiourea
CID 40625227
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 110949000
1-[2-(4-chlorophenyl)ethyl]-3-(2,6-dimethylphenyl)thiourea
CID 23855604
1-(2-benzylsulfanylethyl)-3-[2-(4-chlorophenyl)ethyl]thiourea
CID 3867634
4-N-[2-(4-chlorophenyl)ethyl]-2-N-[(1S)-1-phenylpropyl]-1,3,5-triazine-2,4,6-triamine
CID 69021028
1-[2-(4-chlorophenyl)ethyl]-3-(2-methoxyethyl)thiourea
CID 8669388
1-[2-(4-chlorophenyl)ethyl]-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea
CID 3863668
N-[2-[[(1S)-1-(4-chlorophenyl)propyl]amino]-2-oxoethyl]-2-phenylacetamide
CID 41490453

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-(1-phenylpropyl)thiourea?
The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-(1-phenylpropyl)thiourea (CID 5000601) is 1-[2-(4-chlorophenyl)ethyl]-3-(1-phenylpropyl)thiourea.
What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-3-(1-phenylpropyl)thiourea?
The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-3-(1-phenylpropyl)thiourea is CCC(NC(=S)NCCc1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-3-(1-phenylpropyl)thiourea?
The InChIKey is SAYQHZQBLGKDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2S/c1-2-17(15-6-4-3-5-7-15)21-18(22)20-13-12-14-8-10-16(19)11-9-14/h3-11,17H,2,12-13H2,1H3,(H2,20,21,22).
What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-3-(1-phenylpropyl)thiourea?
1-[2-(4-chlorophenyl)ethyl]-3-(1-phenylpropyl)thiourea has a molecular weight of 332.90 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)ethyl]-3-(1-phenylpropyl)thiourea is sourced from PubChem (CID 5000601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).