1-benzyl-3-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea

C19H18Cl2N4S — CID 19405608

IUPAC1-benzyl-3-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea
SMILESCc1cc(NC(=S)NCc2ccccc2)nn1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H18Cl2N4S/c1-13-9-18(23-19(26)22-11-14-5-3-2-4-6-14)24-25(13)12-15-7-8-16(20)17(21)10-15/h2-10H,11-12H2,1H3,(H2,22,23,24,26)
InChIKeyHUOQYKZOEHXNES-UHFFFAOYSA-N
MW405.35 g/mol
LogP5.03
Rot. Bonds5

About 1-benzyl-3-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea

1-benzyl-3-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea (PubChem CID 19405608) has the molecular formula C19H18Cl2N4S and a molecular weight of 405.35 g/mol. Its IUPAC name is 1-benzyl-3-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea
PubChem CID19405608
Molecular FormulaC19H18Cl2N4S
Molecular Weight405.35 g/mol
Exact Mass404.06
IUPAC Name1-benzyl-3-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea
SMILESCc1cc(NC(=S)NCc2ccccc2)nn1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H18Cl2N4S/c1-13-9-18(23-19(26)22-11-14-5-3-2-4-6-14)24-25(13)12-15-7-8-16(20)17(21)10-15/h2-10H,11-12H2,1H3,(H2,22,23,24,26)
InChIKeyHUOQYKZOEHXNES-UHFFFAOYSA-N
XLogP5.03
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.35
LogP ≤ 55.03
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-benzyl-3-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea
CID 19405476
1-(1-benzyl-5-methylpyrazol-3-yl)-3-(2-phenylethyl)thiourea
CID 19403651
1-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-phenylethyl)thiourea
CID 19403517
(Z)-N-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2,3-diphenylprop-2-enamide
CID 19392916
1-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19403763
1-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19393299
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea
CID 19405462
1-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-propylthiourea
CID 19403536
1-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-nitrophenyl)thiourea
CID 19405610
1-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea
CID 19393291
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-methylphenyl)methyl]thiourea
CID 19677744
N-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-iodobenzamide
CID 19392905

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea?
The IUPAC name of 1-benzyl-3-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea (CID 19405608) is 1-benzyl-3-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea.
What is the SMILES notation for 1-benzyl-3-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea?
The canonical SMILES for 1-benzyl-3-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea is Cc1cc(NC(=S)NCc2ccccc2)nn1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-benzyl-3-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea?
The InChIKey is HUOQYKZOEHXNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N4S/c1-13-9-18(23-19(26)22-11-14-5-3-2-4-6-14)24-25(13)12-15-7-8-16(20)17(21)10-15/h2-10H,11-12H2,1H3,(H2,22,23,24,26).
What are the key properties of 1-benzyl-3-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea?
1-benzyl-3-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea has a molecular weight of 405.35 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea is sourced from PubChem (CID 19405608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).