1-(4-chlorophenyl)-3-[3-(2-methoxyphenyl)propyl]thiourea

C17H19ClN2OS — CID 100674620

IUPAC1-(4-chlorophenyl)-3-[3-(2-methoxyphenyl)propyl]thiourea
SMILESCOc1ccccc1CCCNC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H19ClN2OS/c1-21-16-7-3-2-5-13(16)6-4-12-19-17(22)20-15-10-8-14(18)9-11-15/h2-3,5,7-11H,4,6,12H2,1H3,(H2,19,20,22)
InChIKeyYHOSTOSWWROLFN-UHFFFAOYSA-N
MW334.87 g/mol
LogP4.27
Rot. Bonds6

About 1-(4-chlorophenyl)-3-[3-(2-methoxyphenyl)propyl]thiourea

1-(4-chlorophenyl)-3-[3-(2-methoxyphenyl)propyl]thiourea (PubChem CID 100674620) has the molecular formula C17H19ClN2OS and a molecular weight of 334.87 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[3-(2-methoxyphenyl)propyl]thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[3-(2-methoxyphenyl)propyl]thiourea
PubChem CID100674620
Molecular FormulaC17H19ClN2OS
Molecular Weight334.87 g/mol
Exact Mass334.09
IUPAC Name1-(4-chlorophenyl)-3-[3-(2-methoxyphenyl)propyl]thiourea
SMILESCOc1ccccc1CCCNC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H19ClN2OS/c1-21-16-7-3-2-5-13(16)6-4-12-19-17(22)20-15-10-8-14(18)9-11-15/h2-3,5,7-11H,4,6,12H2,1H3,(H2,19,20,22)
InChIKeyYHOSTOSWWROLFN-UHFFFAOYSA-N
XLogP4.27
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.87
LogP ≤ 54.27
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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Related Compounds

1-(3,4-dimethoxyphenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea
CID 100614905
1-(3-chloro-4-fluorophenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea
CID 100615226
1-(4-ethoxyphenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea
CID 100614832
1-[3-(2-ethoxyphenyl)propyl]-3-(4-ethylphenyl)thiourea
CID 100614936
1-(4-ethoxyphenyl)-3-[2-(2-methoxyphenyl)ethyl]thiourea
CID 8658273
1-(3,5-dimethoxyphenyl)-3-[2-(2-methoxyphenyl)ethyl]thiourea
CID 17298438
1-[3-(2-chlorophenyl)propyl]-3-(3-methoxyphenyl)thiourea
CID 100671376
1-(3,4-dimethoxyphenyl)-3-(3-naphthalen-1-ylpropyl)thiourea
CID 100757098
1-[(2-methoxyphenyl)methyl]-3-(4-methylphenyl)thiourea
CID 3836543
1-(4-bromophenyl)-3-[3-(4-chlorophenyl)propyl]thiourea
CID 100672550
1-(4-chlorophenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]propyl]thiourea
CID 100697448
1-(3-acetylphenyl)-3-[2-(2-methoxyphenyl)ethyl]thiourea
CID 970948

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[3-(2-methoxyphenyl)propyl]thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-[3-(2-methoxyphenyl)propyl]thiourea (CID 100674620) is 1-(4-chlorophenyl)-3-[3-(2-methoxyphenyl)propyl]thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[3-(2-methoxyphenyl)propyl]thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[3-(2-methoxyphenyl)propyl]thiourea is COc1ccccc1CCCNC(=S)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[3-(2-methoxyphenyl)propyl]thiourea?
The InChIKey is YHOSTOSWWROLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2OS/c1-21-16-7-3-2-5-13(16)6-4-12-19-17(22)20-15-10-8-14(18)9-11-15/h2-3,5,7-11H,4,6,12H2,1H3,(H2,19,20,22).
What are the key properties of 1-(4-chlorophenyl)-3-[3-(2-methoxyphenyl)propyl]thiourea?
1-(4-chlorophenyl)-3-[3-(2-methoxyphenyl)propyl]thiourea has a molecular weight of 334.87 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[3-(2-methoxyphenyl)propyl]thiourea is sourced from PubChem (CID 100674620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).