1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[2-(difluoromethoxy)phenyl]-1-methylthiourea

C15H17ClF2N4OS — CID 19456101

IUPAC1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[2-(difluoromethoxy)phenyl]-1-methylthiourea
SMILESCCn1cc(Cl)c(CN(C)C(=S)Nc2ccccc2OC(F)F)n1
InChIInChI=1S/C15H17ClF2N4OS/c1-3-22-8-10(16)12(20-22)9-21(2)15(24)19-11-6-4-5-7-13(11)23-14(17)18/h4-8,14H,3,9H2,1-2H3,(H,19,24)
InChIKeyXGRYMSDFPOCEKU-UHFFFAOYSA-N
MW374.84 g/mol
LogP3.99
Rot. Bonds6

About 1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[2-(difluoromethoxy)phenyl]-1-methylthiourea

1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[2-(difluoromethoxy)phenyl]-1-methylthiourea (PubChem CID 19456101) has the molecular formula C15H17ClF2N4OS and a molecular weight of 374.84 g/mol. Its IUPAC name is 1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[2-(difluoromethoxy)phenyl]-1-methylthiourea.

Molecular Properties

Compound Name1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[2-(difluoromethoxy)phenyl]-1-methylthiourea
PubChem CID19456101
Molecular FormulaC15H17ClF2N4OS
Molecular Weight374.84 g/mol
Exact Mass374.08
IUPAC Name1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[2-(difluoromethoxy)phenyl]-1-methylthiourea
SMILESCCn1cc(Cl)c(CN(C)C(=S)Nc2ccccc2OC(F)F)n1
InChIInChI=1S/C15H17ClF2N4OS/c1-3-22-8-10(16)12(20-22)9-21(2)15(24)19-11-6-4-5-7-13(11)23-14(17)18/h4-8,14H,3,9H2,1-2H3,(H,19,24)
InChIKeyXGRYMSDFPOCEKU-UHFFFAOYSA-N
XLogP3.99
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.84
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[2-(difluoromethoxy)phenyl]-1-methylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[2-(difluoromethoxy)-4-methylphenyl]-1-methylthiourea
CID 19456105
3-[2-(difluoromethoxy)phenyl]-1-methyl-1-[(2-methylpyrazol-3-yl)methyl]thiourea
CID 19464840
3-butan-2-yl-1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-methylthiourea
CID 19456080
1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-(2-methoxyethyl)-1-methylthiourea
CID 19456107
1-[2-(difluoromethoxy)phenyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea
CID 19324966
N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-2-methoxy-N-methylbenzamide
CID 19450044
1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-methylthiourea
CID 19456094
3-[2-(difluoromethoxy)-4-methylphenyl]-1-[(2-ethylpyrazol-3-yl)methyl]-1-methylthiourea
CID 19464777
1-[(1-ethylpyrazol-3-yl)methyl]-1-methyl-3-(2-methylphenyl)thiourea
CID 19452316
3-butyl-1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-methylurea
CID 19456266
3-(2-ethoxyphenyl)-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea
CID 19456212
1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(2,5-dimethylphenyl)-1-methylthiourea
CID 19456149

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[2-(difluoromethoxy)phenyl]-1-methylthiourea?
The IUPAC name of 1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[2-(difluoromethoxy)phenyl]-1-methylthiourea (CID 19456101) is 1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[2-(difluoromethoxy)phenyl]-1-methylthiourea.
What is the SMILES notation for 1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[2-(difluoromethoxy)phenyl]-1-methylthiourea?
The canonical SMILES for 1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[2-(difluoromethoxy)phenyl]-1-methylthiourea is CCn1cc(Cl)c(CN(C)C(=S)Nc2ccccc2OC(F)F)n1.
What is the InChIKey of 1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[2-(difluoromethoxy)phenyl]-1-methylthiourea?
The InChIKey is XGRYMSDFPOCEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClF2N4OS/c1-3-22-8-10(16)12(20-22)9-21(2)15(24)19-11-6-4-5-7-13(11)23-14(17)18/h4-8,14H,3,9H2,1-2H3,(H,19,24).
What are the key properties of 1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[2-(difluoromethoxy)phenyl]-1-methylthiourea?
1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[2-(difluoromethoxy)phenyl]-1-methylthiourea has a molecular weight of 374.84 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[2-(difluoromethoxy)phenyl]-1-methylthiourea is sourced from PubChem (CID 19456101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).