1-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-methylpropyl)thiourea

C15H17Cl3N4S — CID 19401662

IUPAC1-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-methylpropyl)thiourea
SMILESCC(C)CNC(=S)Nc1nn(Cc2c(Cl)cccc2Cl)cc1Cl
InChIInChI=1S/C15H17Cl3N4S/c1-9(2)6-19-15(23)20-14-13(18)8-22(21-14)7-10-11(16)4-3-5-12(10)17/h3-5,8-9H,6-7H2,1-2H3,(H2,19,20,21,23)
InChIKeyDDEZIGQUFTWWGP-UHFFFAOYSA-N
MW391.76 g/mol
LogP4.83
Rot. Bonds5

About 1-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-methylpropyl)thiourea

1-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-methylpropyl)thiourea (PubChem CID 19401662) has the molecular formula C15H17Cl3N4S and a molecular weight of 391.76 g/mol. Its IUPAC name is 1-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-methylpropyl)thiourea.

Molecular Properties

Compound Name1-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-methylpropyl)thiourea
PubChem CID19401662
Molecular FormulaC15H17Cl3N4S
Molecular Weight391.76 g/mol
Exact Mass390.02
IUPAC Name1-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-methylpropyl)thiourea
SMILESCC(C)CNC(=S)Nc1nn(Cc2c(Cl)cccc2Cl)cc1Cl
InChIInChI=1S/C15H17Cl3N4S/c1-9(2)6-19-15(23)20-14-13(18)8-22(21-14)7-10-11(16)4-3-5-12(10)17/h3-5,8-9H,6-7H2,1-2H3,(H2,19,20,21,23)
InChIKeyDDEZIGQUFTWWGP-UHFFFAOYSA-N
XLogP4.83
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.76
LogP ≤ 54.83
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-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-methylpropyl)thiourea
CID 17301097
1-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19401518
1-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19403308
1-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyethyl)thiourea
CID 17374630
1-(1-benzyl-4-chloropyrazol-3-yl)-3-propan-2-ylthiourea
CID 19399529
1-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19403280
1-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-nitrophenyl)thiourea
CID 19401650
1-(1-benzyl-4-chloropyrazol-3-yl)-3-phenylthiourea
CID 19399488
1-benzyl-3-(1-benzyl-4-chloropyrazol-3-yl)thiourea
CID 19399484
1-(1-benzylpyrazol-4-yl)-3-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19399416
N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-2-(5-methylpyrazol-1-yl)propanamide
CID 19537393
1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea
CID 19397242

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-methylpropyl)thiourea?
The IUPAC name of 1-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-methylpropyl)thiourea (CID 19401662) is 1-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-methylpropyl)thiourea.
What is the SMILES notation for 1-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-methylpropyl)thiourea?
The canonical SMILES for 1-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-methylpropyl)thiourea is CC(C)CNC(=S)Nc1nn(Cc2c(Cl)cccc2Cl)cc1Cl.
What is the InChIKey of 1-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-methylpropyl)thiourea?
The InChIKey is DDEZIGQUFTWWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl3N4S/c1-9(2)6-19-15(23)20-14-13(18)8-22(21-14)7-10-11(16)4-3-5-12(10)17/h3-5,8-9H,6-7H2,1-2H3,(H2,19,20,21,23).
What are the key properties of 1-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-methylpropyl)thiourea?
1-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-methylpropyl)thiourea has a molecular weight of 391.76 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-methylpropyl)thiourea is sourced from PubChem (CID 19401662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).