1-[[(2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]amino]-3-(4-fluorophenyl)thiourea

C15H17FN6O3S — CID 998597

IUPAC1-[[(2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]amino]-3-(4-fluorophenyl)thiourea
SMILESCc1nn([C@@H](C)C(=O)NNC(=S)Nc2ccc(F)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H17FN6O3S/c1-8-13(22(24)25)9(2)21(20-8)10(3)14(23)18-19-15(26)17-12-6-4-11(16)5-7-12/h4-7,10H,1-3H3,(H,18,23)(H2,17,19,26)/t10-/m0/s1
InChIKeyUQOBVZLSEJMLAI-JTQLQIEISA-N
MW380.41 g/mol
LogP2.13
Rot. Bonds4

About 1-[[(2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]amino]-3-(4-fluorophenyl)thiourea

1-[[(2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]amino]-3-(4-fluorophenyl)thiourea (PubChem CID 998597) has the molecular formula C15H17FN6O3S and a molecular weight of 380.41 g/mol. Its IUPAC name is 1-[[(2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]amino]-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[[(2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]amino]-3-(4-fluorophenyl)thiourea
PubChem CID998597
Molecular FormulaC15H17FN6O3S
Molecular Weight380.41 g/mol
Exact Mass380.11
IUPAC Name1-[[(2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]amino]-3-(4-fluorophenyl)thiourea
SMILESCc1nn([C@@H](C)C(=O)NNC(=S)Nc2ccc(F)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H17FN6O3S/c1-8-13(22(24)25)9(2)21(20-8)10(3)14(23)18-19-15(26)17-12-6-4-11(16)5-7-12/h4-7,10H,1-3H3,(H,18,23)(H2,17,19,26)/t10-/m0/s1
InChIKeyUQOBVZLSEJMLAI-JTQLQIEISA-N
XLogP2.13
TPSA114.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 52.13
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'}

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Related Compounds

1-[[(2R)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]amino]-3-(4-fluorophenyl)thiourea
CID 998599
1-[[(2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]amino]-3-(4-methoxyphenyl)thiourea
CID 40785029
(2R)-N-(3-chloro-4-fluorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 1256201
(2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 7642049
N-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19528647
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]propanamide
CID 19528536
N-(2,6-dichlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19528452
(2R)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,5-dimethylphenyl)propanamide
CID 1256541
(2S)-N-(3-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 823261
N-(1,3-benzodioxol-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 2981348
(2R)-N-(1,3-benzodioxol-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 1257235
N-(3-chloro-2-methylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19528429

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]amino]-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-[[(2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]amino]-3-(4-fluorophenyl)thiourea (CID 998597) is 1-[[(2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]amino]-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-[[(2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]amino]-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-[[(2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]amino]-3-(4-fluorophenyl)thiourea is Cc1nn([C@@H](C)C(=O)NNC(=S)Nc2ccc(F)cc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 1-[[(2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]amino]-3-(4-fluorophenyl)thiourea?
The InChIKey is UQOBVZLSEJMLAI-JTQLQIEISA-N. The full InChI is InChI=1S/C15H17FN6O3S/c1-8-13(22(24)25)9(2)21(20-8)10(3)14(23)18-19-15(26)17-12-6-4-11(16)5-7-12/h4-7,10H,1-3H3,(H,18,23)(H2,17,19,26)/t10-/m0/s1.
What are the key properties of 1-[[(2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]amino]-3-(4-fluorophenyl)thiourea?
1-[[(2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]amino]-3-(4-fluorophenyl)thiourea has a molecular weight of 380.41 g/mol, XLogP of 2.13, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]amino]-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 998597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).