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

C16H19ClF2N4OS — CID 19456105

IUPAC1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[2-(difluoromethoxy)-4-methylphenyl]-1-methylthiourea
SMILESCCn1cc(Cl)c(CN(C)C(=S)Nc2ccc(C)cc2OC(F)F)n1
InChIInChI=1S/C16H19ClF2N4OS/c1-4-23-8-11(17)13(21-23)9-22(3)16(25)20-12-6-5-10(2)7-14(12)24-15(18)19/h5-8,15H,4,9H2,1-3H3,(H,20,25)
InChIKeyLCMNKJYRDBUCHG-UHFFFAOYSA-N
MW388.87 g/mol
LogP4.30
Rot. Bonds6

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

1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[2-(difluoromethoxy)-4-methylphenyl]-1-methylthiourea (PubChem CID 19456105) has the molecular formula C16H19ClF2N4OS and a molecular weight of 388.87 g/mol. Its IUPAC name is 1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[2-(difluoromethoxy)-4-methylphenyl]-1-methylthiourea.

Molecular Properties

Compound Name1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[2-(difluoromethoxy)-4-methylphenyl]-1-methylthiourea
PubChem CID19456105
Molecular FormulaC16H19ClF2N4OS
Molecular Weight388.87 g/mol
Exact Mass388.09
IUPAC Name1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[2-(difluoromethoxy)-4-methylphenyl]-1-methylthiourea
SMILESCCn1cc(Cl)c(CN(C)C(=S)Nc2ccc(C)cc2OC(F)F)n1
InChIInChI=1S/C16H19ClF2N4OS/c1-4-23-8-11(17)13(21-23)9-22(3)16(25)20-12-6-5-10(2)7-14(12)24-15(18)19/h5-8,15H,4,9H2,1-3H3,(H,20,25)
InChIKeyLCMNKJYRDBUCHG-UHFFFAOYSA-N
XLogP4.30
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.87
LogP ≤ 54.30
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)-4-methylphenyl]-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)phenyl]-1-methylthiourea
CID 19456101
3-[2-(difluoromethoxy)-4-methylphenyl]-1-[(2-ethylpyrazol-3-yl)methyl]-1-methylthiourea
CID 19464777
3-butan-2-yl-1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-methylthiourea
CID 19456080
N-[2-(difluoromethoxy)-4-methylphenyl]-1-ethyl-3-methylpyrazole-4-carboxamide
CID 19474320
1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(2,5-dimethylphenyl)-1-methylthiourea
CID 19456149
1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-(2-methoxyethyl)-1-methylthiourea
CID 19456107
1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-methyl-3-(4-methylphenyl)thiourea
CID 19456125
1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-methylthiourea
CID 19456094
2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[2-(difluoromethoxy)-4-methylphenyl]acetamide
CID 19526148
1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)-4-methylphenyl]thiourea
CID 19393236
1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)-4-methylphenyl]thiourea
CID 19397135
3-(2,4-dichlorophenyl)-1-[(1-ethylpyrazol-3-yl)methyl]-1-methylthiourea
CID 19452331

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[2-(difluoromethoxy)-4-methylphenyl]-1-methylthiourea?
The IUPAC name of 1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[2-(difluoromethoxy)-4-methylphenyl]-1-methylthiourea (CID 19456105) is 1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[2-(difluoromethoxy)-4-methylphenyl]-1-methylthiourea.
What is the SMILES notation for 1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[2-(difluoromethoxy)-4-methylphenyl]-1-methylthiourea?
The canonical SMILES for 1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[2-(difluoromethoxy)-4-methylphenyl]-1-methylthiourea is CCn1cc(Cl)c(CN(C)C(=S)Nc2ccc(C)cc2OC(F)F)n1.
What is the InChIKey of 1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[2-(difluoromethoxy)-4-methylphenyl]-1-methylthiourea?
The InChIKey is LCMNKJYRDBUCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClF2N4OS/c1-4-23-8-11(17)13(21-23)9-22(3)16(25)20-12-6-5-10(2)7-14(12)24-15(18)19/h5-8,15H,4,9H2,1-3H3,(H,20,25).
What are the key properties of 1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[2-(difluoromethoxy)-4-methylphenyl]-1-methylthiourea?
1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[2-(difluoromethoxy)-4-methylphenyl]-1-methylthiourea has a molecular weight of 388.87 g/mol, XLogP of 4.30, 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)-4-methylphenyl]-1-methylthiourea is sourced from PubChem (CID 19456105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).