1-[(3-chlorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea

C23H27ClN4O2S — CID 155566901

IUPAC1-[(3-chlorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea
SMILESCOc1ccc(N(Cc2cccc(Cl)c2)C(=S)NCCCn2cncc2C)cc1OC
InChIInChI=1S/C23H27ClN4O2S/c1-17-14-25-16-27(17)11-5-10-26-23(31)28(15-18-6-4-7-19(24)12-18)20-8-9-21(29-2)22(13-20)30-3/h4,6-9,12-14,16H,5,10-11,15H2,1-3H3,(H,26,31)
InChIKeyCDASBLOUOJQDSM-UHFFFAOYSA-N
MW459.02 g/mol
LogP4.83
Rot. Bonds9

About 1-[(3-chlorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea

1-[(3-chlorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea (PubChem CID 155566901) has the molecular formula C23H27ClN4O2S and a molecular weight of 459.02 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea
PubChem CID155566901
Molecular FormulaC23H27ClN4O2S
Molecular Weight459.02 g/mol
Exact Mass458.15
IUPAC Name1-[(3-chlorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea
SMILESCOc1ccc(N(Cc2cccc(Cl)c2)C(=S)NCCCn2cncc2C)cc1OC
InChIInChI=1S/C23H27ClN4O2S/c1-17-14-25-16-27(17)11-5-10-26-23(31)28(15-18-6-4-7-19(24)12-18)20-8-9-21(29-2)22(13-20)30-3/h4,6-9,12-14,16H,5,10-11,15H2,1-3H3,(H,26,31)
InChIKeyCDASBLOUOJQDSM-UHFFFAOYSA-N
XLogP4.83
TPSA51.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.02
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(3-chlorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea (CID 155566901) is 1-[(3-chlorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea is COc1ccc(N(Cc2cccc(Cl)c2)C(=S)NCCCn2cncc2C)cc1OC.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea?
The InChIKey is CDASBLOUOJQDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O2S/c1-17-14-25-16-27(17)11-5-10-26-23(31)28(15-18-6-4-7-19(24)12-18)20-8-9-21(29-2)22(13-20)30-3/h4,6-9,12-14,16H,5,10-11,15H2,1-3H3,(H,26,31).
What are the key properties of 1-[(3-chlorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea?
1-[(3-chlorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea has a molecular weight of 459.02 g/mol, XLogP of 4.83, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea is sourced from PubChem (CID 155566901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).