1-(3-chlorophenyl)-3-[[4-(2-methylimidazol-1-yl)phenyl]methyl]thiourea

C18H17ClN4S — CID 100639847

IUPAC1-(3-chlorophenyl)-3-[[4-(2-methylimidazol-1-yl)phenyl]methyl]thiourea
SMILESCc1nccn1-c1ccc(CNC(=S)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C18H17ClN4S/c1-13-20-9-10-23(13)17-7-5-14(6-8-17)12-21-18(24)22-16-4-2-3-15(19)11-16/h2-11H,12H2,1H3,(H2,21,22,24)
InChIKeyOGZVVPBMBAZZOL-UHFFFAOYSA-N
MW356.88 g/mol
LogP4.32
Rot. Bonds4

About 1-(3-chlorophenyl)-3-[[4-(2-methylimidazol-1-yl)phenyl]methyl]thiourea

1-(3-chlorophenyl)-3-[[4-(2-methylimidazol-1-yl)phenyl]methyl]thiourea (PubChem CID 100639847) has the molecular formula C18H17ClN4S and a molecular weight of 356.88 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[[4-(2-methylimidazol-1-yl)phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[[4-(2-methylimidazol-1-yl)phenyl]methyl]thiourea
PubChem CID100639847
Molecular FormulaC18H17ClN4S
Molecular Weight356.88 g/mol
Exact Mass356.09
IUPAC Name1-(3-chlorophenyl)-3-[[4-(2-methylimidazol-1-yl)phenyl]methyl]thiourea
SMILESCc1nccn1-c1ccc(CNC(=S)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C18H17ClN4S/c1-13-20-9-10-23(13)17-7-5-14(6-8-17)12-21-18(24)22-16-4-2-3-15(19)11-16/h2-11H,12H2,1H3,(H2,21,22,24)
InChIKeyOGZVVPBMBAZZOL-UHFFFAOYSA-N
XLogP4.32
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.88
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-methylphenyl)-3-[[4-(2-methylimidazol-1-yl)phenyl]methyl]thiourea
CID 100640146
1-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100640381
1-(3-chlorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea
CID 3422914
1-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
CID 100640908
1-(3-chlorophenyl)-3-[[4-(difluoromethoxy)phenyl]methyl]thiourea
CID 3695859
1-[(4-chloro-2-methylphenyl)methyl]-3-(3-chlorophenyl)thiourea
CID 3859229
1-(3-methoxyphenyl)-3-[[2-(2-methylimidazol-1-yl)phenyl]methyl]thiourea
CID 100636951
N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]acetamide
CID 43907556
1-(3-chlorophenyl)-3-ethylthiourea
CID 872568
3-(4-chlorophenyl)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]propanamide
CID 100589500
2-(2-chlorophenyl)-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]acetamide
CID 100632169
N-(3-chlorophenyl)-2-(2-methylimidazol-1-yl)acetamide
CID 60724518

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[[4-(2-methylimidazol-1-yl)phenyl]methyl]thiourea?
The IUPAC name of 1-(3-chlorophenyl)-3-[[4-(2-methylimidazol-1-yl)phenyl]methyl]thiourea (CID 100639847) is 1-(3-chlorophenyl)-3-[[4-(2-methylimidazol-1-yl)phenyl]methyl]thiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[[4-(2-methylimidazol-1-yl)phenyl]methyl]thiourea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[[4-(2-methylimidazol-1-yl)phenyl]methyl]thiourea is Cc1nccn1-c1ccc(CNC(=S)Nc2cccc(Cl)c2)cc1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[[4-(2-methylimidazol-1-yl)phenyl]methyl]thiourea?
The InChIKey is OGZVVPBMBAZZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4S/c1-13-20-9-10-23(13)17-7-5-14(6-8-17)12-21-18(24)22-16-4-2-3-15(19)11-16/h2-11H,12H2,1H3,(H2,21,22,24).
What are the key properties of 1-(3-chlorophenyl)-3-[[4-(2-methylimidazol-1-yl)phenyl]methyl]thiourea?
1-(3-chlorophenyl)-3-[[4-(2-methylimidazol-1-yl)phenyl]methyl]thiourea has a molecular weight of 356.88 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[[4-(2-methylimidazol-1-yl)phenyl]methyl]thiourea is sourced from PubChem (CID 100639847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).