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

C17H19ClN2OS — CID 100671376

IUPAC1-[3-(2-chlorophenyl)propyl]-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)NCCCc2ccccc2Cl)c1
InChIInChI=1S/C17H19ClN2OS/c1-21-15-9-4-8-14(12-15)20-17(22)19-11-5-7-13-6-2-3-10-16(13)18/h2-4,6,8-10,12H,5,7,11H2,1H3,(H2,19,20,22)
InChIKeyUNYMQNYLRCPYLK-UHFFFAOYSA-N
MW334.87 g/mol
LogP4.27
Rot. Bonds6

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

1-[3-(2-chlorophenyl)propyl]-3-(3-methoxyphenyl)thiourea (PubChem CID 100671376) has the molecular formula C17H19ClN2OS and a molecular weight of 334.87 g/mol. Its IUPAC name is 1-[3-(2-chlorophenyl)propyl]-3-(3-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[3-(2-chlorophenyl)propyl]-3-(3-methoxyphenyl)thiourea
PubChem CID100671376
Molecular FormulaC17H19ClN2OS
Molecular Weight334.87 g/mol
Exact Mass334.09
IUPAC Name1-[3-(2-chlorophenyl)propyl]-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)NCCCc2ccccc2Cl)c1
InChIInChI=1S/C17H19ClN2OS/c1-21-15-9-4-8-14(12-15)20-17(22)19-11-5-7-13-6-2-3-10-16(13)18/h2-4,6,8-10,12H,5,7,11H2,1H3,(H2,19,20,22)
InChIKeyUNYMQNYLRCPYLK-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-[2-(2,4-dichlorophenyl)ethyl]-3-(3-methoxyphenyl)thiourea
CID 8615071
1-(3-methoxyphenyl)-3-pentylthiourea
CID 8619704
1-(3-methoxyphenyl)-3-nonylthiourea
CID 19651092
1-[(2-chlorophenyl)methyl]-3-(3,5-dimethoxyphenyl)thiourea
CID 800738
1-[3-(2-chlorophenyl)propyl]-3-pyridin-3-ylthiourea
CID 100672338
1-(3-ethoxyphenyl)-3-[3-(3-methoxyphenyl)propyl]thiourea
CID 100676423
1-(4-chlorophenyl)-3-[3-(2-methoxyphenyl)propyl]thiourea
CID 100674620
1-[3-(3-methoxyphenyl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100676636
1-[3-(4-chloropyrazol-1-yl)propyl]-3-(3-methoxyphenyl)thiourea
CID 17284015
N-[(2-chlorophenyl)methyl]-3-methoxyaniline
CID 23795463
1-[2-(2-chlorophenyl)ethyl]-3-[2-(2,5-dimethoxyphenyl)ethyl]thiourea
CID 11188130
1-[3-(4-methoxyphenyl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100677856

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chlorophenyl)propyl]-3-(3-methoxyphenyl)thiourea?
The IUPAC name of 1-[3-(2-chlorophenyl)propyl]-3-(3-methoxyphenyl)thiourea (CID 100671376) is 1-[3-(2-chlorophenyl)propyl]-3-(3-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[3-(2-chlorophenyl)propyl]-3-(3-methoxyphenyl)thiourea?
The canonical SMILES for 1-[3-(2-chlorophenyl)propyl]-3-(3-methoxyphenyl)thiourea is COc1cccc(NC(=S)NCCCc2ccccc2Cl)c1.
What is the InChIKey of 1-[3-(2-chlorophenyl)propyl]-3-(3-methoxyphenyl)thiourea?
The InChIKey is UNYMQNYLRCPYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2OS/c1-21-15-9-4-8-14(12-15)20-17(22)19-11-5-7-13-6-2-3-10-16(13)18/h2-4,6,8-10,12H,5,7,11H2,1H3,(H2,19,20,22).
What are the key properties of 1-[3-(2-chlorophenyl)propyl]-3-(3-methoxyphenyl)thiourea?
1-[3-(2-chlorophenyl)propyl]-3-(3-methoxyphenyl)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-[3-(2-chlorophenyl)propyl]-3-(3-methoxyphenyl)thiourea is sourced from PubChem (CID 100671376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).