1-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,5-dichlorophenyl)thiourea

C19H17Cl3N4S — CID 19344582

IUPAC1-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,5-dichlorophenyl)thiourea
SMILESCc1nn(Cc2cccc(Cl)c2)c(C)c1NC(=S)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C19H17Cl3N4S/c1-11-18(24-19(27)23-17-9-15(21)6-7-16(17)22)12(2)26(25-11)10-13-4-3-5-14(20)8-13/h3-9H,10H2,1-2H3,(H2,23,24,27)
InChIKeyKNHIFRRVBXCHIN-UHFFFAOYSA-N
MW439.80 g/mol
LogP6.32
Rot. Bonds4

About 1-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,5-dichlorophenyl)thiourea

1-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,5-dichlorophenyl)thiourea (PubChem CID 19344582) has the molecular formula C19H17Cl3N4S and a molecular weight of 439.80 g/mol. Its IUPAC name is 1-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,5-dichlorophenyl)thiourea.

Molecular Properties

Compound Name1-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,5-dichlorophenyl)thiourea
PubChem CID19344582
Molecular FormulaC19H17Cl3N4S
Molecular Weight439.80 g/mol
Exact Mass438.02
IUPAC Name1-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,5-dichlorophenyl)thiourea
SMILESCc1nn(Cc2cccc(Cl)c2)c(C)c1NC(=S)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C19H17Cl3N4S/c1-11-18(24-19(27)23-17-9-15(21)6-7-16(17)22)12(2)26(25-11)10-13-4-3-5-14(20)8-13/h3-9H,10H2,1-2H3,(H2,23,24,27)
InChIKeyKNHIFRRVBXCHIN-UHFFFAOYSA-N
XLogP6.32
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.80
LogP ≤ 56.32
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-(2,5-dichlorophenyl)-3-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]thiourea
CID 19679507
1-(2,5-dichlorophenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342464
1-(5-chloro-2-methylphenyl)-3-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19677728
1-(1-benzylpyrazol-4-yl)-3-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19344628
1-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19393299
1-(5-chloro-2-methylphenyl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19677886
1-(5-chloro-2-methylphenyl)-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19677808
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylphenyl)thiourea
CID 19342550
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343544
1-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea
CID 19344624
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea
CID 19403636
1-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(5-chloro-2-methoxyphenyl)thiourea
CID 19679209

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,5-dichlorophenyl)thiourea?
The IUPAC name of 1-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,5-dichlorophenyl)thiourea (CID 19344582) is 1-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,5-dichlorophenyl)thiourea.
What is the SMILES notation for 1-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,5-dichlorophenyl)thiourea?
The canonical SMILES for 1-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,5-dichlorophenyl)thiourea is Cc1nn(Cc2cccc(Cl)c2)c(C)c1NC(=S)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of 1-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,5-dichlorophenyl)thiourea?
The InChIKey is KNHIFRRVBXCHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl3N4S/c1-11-18(24-19(27)23-17-9-15(21)6-7-16(17)22)12(2)26(25-11)10-13-4-3-5-14(20)8-13/h3-9H,10H2,1-2H3,(H2,23,24,27).
What are the key properties of 1-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,5-dichlorophenyl)thiourea?
1-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,5-dichlorophenyl)thiourea has a molecular weight of 439.80 g/mol, XLogP of 6.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,5-dichlorophenyl)thiourea is sourced from PubChem (CID 19344582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).