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

C18H21ClN2O2S — CID 48553603

IUPAC1-(2-chlorophenyl)-3-[3-(3,4-dimethoxyphenyl)propyl]thiourea
SMILESCOc1ccc(CCCNC(=S)Nc2ccccc2Cl)cc1OC
InChIInChI=1S/C18H21ClN2O2S/c1-22-16-10-9-13(12-17(16)23-2)6-5-11-20-18(24)21-15-8-4-3-7-14(15)19/h3-4,7-10,12H,5-6,11H2,1-2H3,(H2,20,21,24)
InChIKeySYLKCGAQWZWERB-UHFFFAOYSA-N
MW364.90 g/mol
LogP4.28
Rot. Bonds7

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

1-(2-chlorophenyl)-3-[3-(3,4-dimethoxyphenyl)propyl]thiourea (PubChem CID 48553603) has the molecular formula C18H21ClN2O2S and a molecular weight of 364.90 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[3-(3,4-dimethoxyphenyl)propyl]thiourea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-[3-(3,4-dimethoxyphenyl)propyl]thiourea
PubChem CID48553603
Molecular FormulaC18H21ClN2O2S
Molecular Weight364.90 g/mol
Exact Mass364.10
IUPAC Name1-(2-chlorophenyl)-3-[3-(3,4-dimethoxyphenyl)propyl]thiourea
SMILESCOc1ccc(CCCNC(=S)Nc2ccccc2Cl)cc1OC
InChIInChI=1S/C18H21ClN2O2S/c1-22-16-10-9-13(12-17(16)23-2)6-5-11-20-18(24)21-15-8-4-3-7-14(15)19/h3-4,7-10,12H,5-6,11H2,1-2H3,(H2,20,21,24)
InChIKeySYLKCGAQWZWERB-UHFFFAOYSA-N
XLogP4.28
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.90
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3,4-dimethoxyphenyl)propyl]-3-(2-ethoxyphenyl)thiourea
CID 100703277
methyl 3-[3-(3,4-dimethoxyphenyl)propylcarbamothioylamino]-2-methylbenzoate
CID 100703483
1-[3-(3,4-dimethoxyphenyl)propyl]-3-pyridin-4-ylthiourea
CID 100703961
1-[2-(4-chlorophenyl)sulfanylphenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 19677496
1-[3-(3,4-dimethoxyphenyl)propyl]-3-phenylurea
CID 48559749
1-(2-chlorophenyl)-3-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamothioylamino]-6-(2-oxochromen-4-yl)oxy-1,3,5-triazin-2-yl]thiourea
CID 16663335
1-(3,4-difluorophenyl)-3-[3-(3,4-dimethoxyphenyl)propyl]thiourea
CID 100703541
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-phenylsulfanylphenyl)thiourea
CID 19677683
3-(2,6-dichlorophenyl)-N-[3-(3,4-dimethoxyphenyl)propyl]propanamide
CID 100603372
2-(3,4-dimethoxyphenyl)-N-[(1R)-2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]acetamide
CID 1380668
1-[2-(3-chlorophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 11222686
1-(2-chlorophenyl)-3-nonylthiourea
CID 19651087

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-[3-(3,4-dimethoxyphenyl)propyl]thiourea?
The IUPAC name of 1-(2-chlorophenyl)-3-[3-(3,4-dimethoxyphenyl)propyl]thiourea (CID 48553603) is 1-(2-chlorophenyl)-3-[3-(3,4-dimethoxyphenyl)propyl]thiourea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-[3-(3,4-dimethoxyphenyl)propyl]thiourea?
The canonical SMILES for 1-(2-chlorophenyl)-3-[3-(3,4-dimethoxyphenyl)propyl]thiourea is COc1ccc(CCCNC(=S)Nc2ccccc2Cl)cc1OC.
What is the InChIKey of 1-(2-chlorophenyl)-3-[3-(3,4-dimethoxyphenyl)propyl]thiourea?
The InChIKey is SYLKCGAQWZWERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O2S/c1-22-16-10-9-13(12-17(16)23-2)6-5-11-20-18(24)21-15-8-4-3-7-14(15)19/h3-4,7-10,12H,5-6,11H2,1-2H3,(H2,20,21,24).
What are the key properties of 1-(2-chlorophenyl)-3-[3-(3,4-dimethoxyphenyl)propyl]thiourea?
1-(2-chlorophenyl)-3-[3-(3,4-dimethoxyphenyl)propyl]thiourea has a molecular weight of 364.90 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-[3-(3,4-dimethoxyphenyl)propyl]thiourea is sourced from PubChem (CID 48553603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).