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

C17H22Cl2N4S — CID 19342568

IUPAC1-butyl-3-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
SMILESCCCCNC(=S)Nc1c(C)nn(Cc2ccc(Cl)c(Cl)c2)c1C
InChIInChI=1S/C17H22Cl2N4S/c1-4-5-8-20-17(24)21-16-11(2)22-23(12(16)3)10-13-6-7-14(18)15(19)9-13/h6-7,9H,4-5,8,10H2,1-3H3,(H2,20,21,24)
InChIKeyXSTBJCKNANLSQO-UHFFFAOYSA-N
MW385.36 g/mol
LogP4.94
Rot. Bonds6

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

1-butyl-3-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea (PubChem CID 19342568) has the molecular formula C17H22Cl2N4S and a molecular weight of 385.36 g/mol. Its IUPAC name is 1-butyl-3-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-butyl-3-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
PubChem CID19342568
Molecular FormulaC17H22Cl2N4S
Molecular Weight385.36 g/mol
Exact Mass384.09
IUPAC Name1-butyl-3-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
SMILESCCCCNC(=S)Nc1c(C)nn(Cc2ccc(Cl)c(Cl)c2)c1C
InChIInChI=1S/C17H22Cl2N4S/c1-4-5-8-20-17(24)21-16-11(2)22-23(12(16)3)10-13-6-7-14(18)15(19)9-13/h6-7,9H,4-5,8,10H2,1-3H3,(H2,20,21,24)
InChIKeyXSTBJCKNANLSQO-UHFFFAOYSA-N
XLogP4.94
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.36
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-phenylethyl)thiourea
CID 19342559
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(3-methylpyrazol-1-yl)propyl]thiourea
CID 19334409
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-methylphenyl)methyl]thiourea
CID 19677744
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-prop-2-enylthiourea
CID 19677742
1-(3-chloro-4-methylphenyl)-3-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19677727
1-(5-chloro-2-methylphenyl)-3-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19677728
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(1-ethylpyrazol-3-yl)methyl]thiourea
CID 19571916
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea
CID 19324975
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-propan-2-ylphenyl)thiourea
CID 19677717
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylphenyl)thiourea
CID 19342550
1-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19393299
1-(4-acetylphenyl)-3-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19677738

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?
The IUPAC name of 1-butyl-3-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea (CID 19342568) is 1-butyl-3-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea.
What is the SMILES notation for 1-butyl-3-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?
The canonical SMILES for 1-butyl-3-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea is CCCCNC(=S)Nc1c(C)nn(Cc2ccc(Cl)c(Cl)c2)c1C.
What is the InChIKey of 1-butyl-3-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?
The InChIKey is XSTBJCKNANLSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2N4S/c1-4-5-8-20-17(24)21-16-11(2)22-23(12(16)3)10-13-6-7-14(18)15(19)9-13/h6-7,9H,4-5,8,10H2,1-3H3,(H2,20,21,24).
What are the key properties of 1-butyl-3-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea?
1-butyl-3-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea has a molecular weight of 385.36 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea is sourced from PubChem (CID 19342568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).