1-butan-2-yl-3-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea

C16H20ClFN4S — CID 19403800

IUPAC1-butan-2-yl-3-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea
SMILESCCC(C)NC(=S)Nc1cc(C)n(Cc2c(F)cccc2Cl)n1
InChIInChI=1S/C16H20ClFN4S/c1-4-10(2)19-16(23)20-15-8-11(3)22(21-15)9-12-13(17)6-5-7-14(12)18/h5-8,10H,4,9H2,1-3H3,(H2,19,20,21,23)
InChIKeyHXCFJTNSMXRKQF-UHFFFAOYSA-N
MW354.88 g/mol
LogP4.12
Rot. Bonds5

About 1-butan-2-yl-3-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea

1-butan-2-yl-3-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea (PubChem CID 19403800) has the molecular formula C16H20ClFN4S and a molecular weight of 354.88 g/mol. Its IUPAC name is 1-butan-2-yl-3-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea.

Molecular Properties

Compound Name1-butan-2-yl-3-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea
PubChem CID19403800
Molecular FormulaC16H20ClFN4S
Molecular Weight354.88 g/mol
Exact Mass354.11
IUPAC Name1-butan-2-yl-3-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea
SMILESCCC(C)NC(=S)Nc1cc(C)n(Cc2c(F)cccc2Cl)n1
InChIInChI=1S/C16H20ClFN4S/c1-4-10(2)19-16(23)20-15-8-11(3)22(21-15)9-12-13(17)6-5-7-14(12)18/h5-8,10H,4,9H2,1-3H3,(H2,19,20,21,23)
InChIKeyHXCFJTNSMXRKQF-UHFFFAOYSA-N
XLogP4.12
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.88
LogP ≤ 54.12
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-butan-2-yl-3-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea
CID 19393273
1-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-methylthiourea
CID 19405441
N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]cyclopropanecarboxamide
CID 19335415
1-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(oxolan-2-ylmethyl)thiourea
CID 19403784
N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-phenylpropanamide
CID 19335401
N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide
CID 19339660
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide
CID 19339320
N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2,5-dimethylbenzamide
CID 19339288
1-[2-[[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502775
2-[3-[[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19501943
1-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-methoxyphenyl)thiourea
CID 19405412
N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetamide
CID 19339215

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea?
The IUPAC name of 1-butan-2-yl-3-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea (CID 19403800) is 1-butan-2-yl-3-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea.
What is the SMILES notation for 1-butan-2-yl-3-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea?
The canonical SMILES for 1-butan-2-yl-3-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea is CCC(C)NC(=S)Nc1cc(C)n(Cc2c(F)cccc2Cl)n1.
What is the InChIKey of 1-butan-2-yl-3-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea?
The InChIKey is HXCFJTNSMXRKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFN4S/c1-4-10(2)19-16(23)20-15-8-11(3)22(21-15)9-12-13(17)6-5-7-14(12)18/h5-8,10H,4,9H2,1-3H3,(H2,19,20,21,23).
What are the key properties of 1-butan-2-yl-3-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea?
1-butan-2-yl-3-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea has a molecular weight of 354.88 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea is sourced from PubChem (CID 19403800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).