1-(1-benzylimidazol-2-yl)-3-(3,4-dichlorophenyl)thiourea

C17H14Cl2N4S — CID 89158448

IUPAC1-(1-benzylimidazol-2-yl)-3-(3,4-dichlorophenyl)thiourea
SMILESS=C(Nc1ccc(Cl)c(Cl)c1)Nc1nccn1Cc1ccccc1
InChIInChI=1S/C17H14Cl2N4S/c18-14-7-6-13(10-15(14)19)21-17(24)22-16-20-8-9-23(16)11-12-4-2-1-3-5-12/h1-10H,11H2,(H2,20,21,22,24)
InChIKeyYNYDDHXSTSTDFZ-UHFFFAOYSA-N
MW377.30 g/mol
LogP5.05
Rot. Bonds4

About 1-(1-benzylimidazol-2-yl)-3-(3,4-dichlorophenyl)thiourea

1-(1-benzylimidazol-2-yl)-3-(3,4-dichlorophenyl)thiourea (PubChem CID 89158448) has the molecular formula C17H14Cl2N4S and a molecular weight of 377.30 g/mol. Its IUPAC name is 1-(1-benzylimidazol-2-yl)-3-(3,4-dichlorophenyl)thiourea.

Molecular Properties

Compound Name1-(1-benzylimidazol-2-yl)-3-(3,4-dichlorophenyl)thiourea
PubChem CID89158448
Molecular FormulaC17H14Cl2N4S
Molecular Weight377.30 g/mol
Exact Mass376.03
IUPAC Name1-(1-benzylimidazol-2-yl)-3-(3,4-dichlorophenyl)thiourea
SMILESS=C(Nc1ccc(Cl)c(Cl)c1)Nc1nccn1Cc1ccccc1
InChIInChI=1S/C17H14Cl2N4S/c18-14-7-6-13(10-15(14)19)21-17(24)22-16-20-8-9-23(16)11-12-4-2-1-3-5-12/h1-10H,11H2,(H2,20,21,22,24)
InChIKeyYNYDDHXSTSTDFZ-UHFFFAOYSA-N
XLogP5.05
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.30
LogP ≤ 55.05
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-bis(3,4-dichlorophenyl)thiourea
CID 4763349
1-(3,4-dichlorophenyl)-3-(pyridin-2-ylmethyl)thiourea
CID 886442
1-(3,4-dichlorophenyl)-3-(3-methyl-2-pyridinyl)thiourea
CID 970215
2-[2-[2-[(3,4-dichlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 25103488
1-benzhydryl-3-(3,4-dichlorophenyl)thiourea
CID 4116279
N-(1-benzylimidazol-2-yl)-2-phenylpyrimidine-5-carboxamide
CID 51126740
1-benzyl-2-chloroimidazole
CID 11629752
1-(3,4-dichlorophenyl)-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea
CID 19325026
N-[1-[(2-chlorophenyl)methyl]imidazol-2-yl]-2-(3-hydroxyphenyl)acetamide
CID 56791413
2-phenyl-N-[(1R)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]acetamide
CID 2301575
1-amino-N-(1-benzylimidazol-2-yl)cyclopentane-1-carboxamide;hydrochloride
CID 119297670
3-[(3,4-dichlorophenyl)carbamothioylamino]propanoic acid
CID 2826683

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylimidazol-2-yl)-3-(3,4-dichlorophenyl)thiourea?
The IUPAC name of 1-(1-benzylimidazol-2-yl)-3-(3,4-dichlorophenyl)thiourea (CID 89158448) is 1-(1-benzylimidazol-2-yl)-3-(3,4-dichlorophenyl)thiourea.
What is the SMILES notation for 1-(1-benzylimidazol-2-yl)-3-(3,4-dichlorophenyl)thiourea?
The canonical SMILES for 1-(1-benzylimidazol-2-yl)-3-(3,4-dichlorophenyl)thiourea is S=C(Nc1ccc(Cl)c(Cl)c1)Nc1nccn1Cc1ccccc1.
What is the InChIKey of 1-(1-benzylimidazol-2-yl)-3-(3,4-dichlorophenyl)thiourea?
The InChIKey is YNYDDHXSTSTDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N4S/c18-14-7-6-13(10-15(14)19)21-17(24)22-16-20-8-9-23(16)11-12-4-2-1-3-5-12/h1-10H,11H2,(H2,20,21,22,24).
What are the key properties of 1-(1-benzylimidazol-2-yl)-3-(3,4-dichlorophenyl)thiourea?
1-(1-benzylimidazol-2-yl)-3-(3,4-dichlorophenyl)thiourea has a molecular weight of 377.30 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylimidazol-2-yl)-3-(3,4-dichlorophenyl)thiourea is sourced from PubChem (CID 89158448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).