1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-methylthiourea

C12H12ClFN4S — CID 19343967

IUPAC1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-methylthiourea
SMILESCNC(=S)Nc1cnn(Cc2ccc(F)cc2Cl)c1
InChIInChI=1S/C12H12ClFN4S/c1-15-12(19)17-10-5-16-18(7-10)6-8-2-3-9(14)4-11(8)13/h2-5,7H,6H2,1H3,(H2,15,17,19)
InChIKeyMWFVIVRHVBZQFA-UHFFFAOYSA-N
MW298.77 g/mol
LogP2.64
Rot. Bonds3

About 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-methylthiourea

1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-methylthiourea (PubChem CID 19343967) has the molecular formula C12H12ClFN4S and a molecular weight of 298.77 g/mol. Its IUPAC name is 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-methylthiourea.

Molecular Properties

Compound Name1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-methylthiourea
PubChem CID19343967
Molecular FormulaC12H12ClFN4S
Molecular Weight298.77 g/mol
Exact Mass298.05
IUPAC Name1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-methylthiourea
SMILESCNC(=S)Nc1cnn(Cc2ccc(F)cc2Cl)c1
InChIInChI=1S/C12H12ClFN4S/c1-15-12(19)17-10-5-16-18(7-10)6-8-2-3-9(14)4-11(8)13/h2-5,7H,6H2,1H3,(H2,15,17,19)
InChIKeyMWFVIVRHVBZQFA-UHFFFAOYSA-N
XLogP2.64
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 52.64
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-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-(2,4-difluorophenyl)thiourea
CID 17300753
1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[3-(diethylamino)propyl]thiourea
CID 19343950
1-[(2-chloro-4-fluorophenyl)methyl]-N-methylpyrazol-4-amine;hydrochloride
CID 175103248
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19336125
ethyl 4-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]benzoate
CID 19343957
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-methylbutanamide
CID 35592036
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-2-methoxyacetamide
CID 39853882
1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19405540
1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19401322
1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19343971
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-2-phenylacetamide
CID 19412651
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-1-methylpyrazole-4-carboxamide
CID 19474621

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-methylthiourea?
The IUPAC name of 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-methylthiourea (CID 19343967) is 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-methylthiourea.
What is the SMILES notation for 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-methylthiourea?
The canonical SMILES for 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-methylthiourea is CNC(=S)Nc1cnn(Cc2ccc(F)cc2Cl)c1.
What is the InChIKey of 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-methylthiourea?
The InChIKey is MWFVIVRHVBZQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN4S/c1-15-12(19)17-10-5-16-18(7-10)6-8-2-3-9(14)4-11(8)13/h2-5,7H,6H2,1H3,(H2,15,17,19).
What are the key properties of 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-methylthiourea?
1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-methylthiourea has a molecular weight of 298.77 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-methylthiourea is sourced from PubChem (CID 19343967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).