1-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(4-nitrophenyl)thiourea

C14H12F4N6O3S — CID 4079495

IUPAC1-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(4-nitrophenyl)thiourea
SMILESO=C(Cn1nc(C(F)F)cc1C(F)F)NNC(=S)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H12F4N6O3S/c15-12(16)9-5-10(13(17)18)23(22-9)6-11(25)20-21-14(28)19-7-1-3-8(4-2-7)24(26)27/h1-5,12-13H,6H2,(H,20,25)(H2,19,21,28)
InChIKeyMXPBDTXRKYPBGL-UHFFFAOYSA-N
MW420.35 g/mol
LogP2.68
Rot. Bonds6

About 1-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(4-nitrophenyl)thiourea

1-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(4-nitrophenyl)thiourea (PubChem CID 4079495) has the molecular formula C14H12F4N6O3S and a molecular weight of 420.35 g/mol. Its IUPAC name is 1-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(4-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(4-nitrophenyl)thiourea
PubChem CID4079495
Molecular FormulaC14H12F4N6O3S
Molecular Weight420.35 g/mol
Exact Mass420.06
IUPAC Name1-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(4-nitrophenyl)thiourea
SMILESO=C(Cn1nc(C(F)F)cc1C(F)F)NNC(=S)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H12F4N6O3S/c15-12(16)9-5-10(13(17)18)23(22-9)6-11(25)20-21-14(28)19-7-1-3-8(4-2-7)24(26)27/h1-5,12-13H,6H2,(H,20,25)(H2,19,21,28)
InChIKeyMXPBDTXRKYPBGL-UHFFFAOYSA-N
XLogP2.68
TPSA114.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.35
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(4-nitrophenyl)thiourea 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

2-({3-nitro-5-methyl-1H-pyrazol-1-yl}acetyl)-N-(4-methylphenyl)hydrazinecarbothioamide
CID 843512
N-(4-fluorophenyl)-2-{[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}hydrazinecarbothioamide
CID 998418
N-(4-chlorophenyl)-2-{[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}hydrazinecarbothioamide
CID 998527
1-[3-(3,5-Dimethyl-4-nitropyrazol-1-yl)propanoylamino]-3-(4-fluorophenyl)thiourea
CID 998782
N-(4-chlorophenyl)-2-({3-nitro-5-methyl-1H-pyrazol-1-yl}acetyl)hydrazinecarbothioamide
CID 998956
2-{[3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]acetyl}-N-(4-methylphenyl)hydrazinecarbothioamide
CID 998971
N-(4-fluorophenyl)-2-({3-nitro-5-methyl-1H-pyrazol-1-yl}acetyl)hydrazinecarbothioamide
CID 999091
2-{[3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]acetyl}-N-(4-fluorophenyl)hydrazinecarbothioamide
CID 999141
N-(3-chlorophenyl)-2-{[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}hydrazinecarbothioamide
CID 1000430
2-({4-nitro-3,5-dimethyl-1H-pyrazol-1-yl}acetyl)-N-phenylhydrazinecarbothioamide
CID 1231788
2-(3-{4-nitro-3,5-dimethyl-1H-pyrazol-1-yl}propanoyl)-N-{4-nitrophenyl}hydrazinecarbothioamide
CID 3543167
1-[(2,5-Dimethyl-4-nitropyrazole-3-carbonyl)amino]-3-(4-fluorophenyl)thiourea
CID 4748277

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(4-nitrophenyl)thiourea?
The IUPAC name of 1-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(4-nitrophenyl)thiourea (CID 4079495) is 1-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(4-nitrophenyl)thiourea.
What is the SMILES notation for 1-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(4-nitrophenyl)thiourea?
The canonical SMILES for 1-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(4-nitrophenyl)thiourea is O=C(Cn1nc(C(F)F)cc1C(F)F)NNC(=S)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(4-nitrophenyl)thiourea?
The InChIKey is MXPBDTXRKYPBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F4N6O3S/c15-12(16)9-5-10(13(17)18)23(22-9)6-11(25)20-21-14(28)19-7-1-3-8(4-2-7)24(26)27/h1-5,12-13H,6H2,(H,20,25)(H2,19,21,28).
What are the key properties of 1-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(4-nitrophenyl)thiourea?
1-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(4-nitrophenyl)thiourea has a molecular weight of 420.35 g/mol, XLogP of 2.68, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(4-nitrophenyl)thiourea is sourced from PubChem (CID 4079495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).