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

C16H20N6O4S — CID 40785029

IUPAC1-[[(2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]amino]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NNC(=O)[C@H](C)n2nc(C)c([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C16H20N6O4S/c1-9-14(22(24)25)10(2)21(20-9)11(3)15(23)18-19-16(27)17-12-5-7-13(26-4)8-6-12/h5-8,11H,1-4H3,(H,18,23)(H2,17,19,27)/t11-/m0/s1
InChIKeyCPUOGYZOOLSTPH-NSHDSACASA-N
MW392.44 g/mol
LogP2.00
Rot. Bonds5

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

1-[[(2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]amino]-3-(4-methoxyphenyl)thiourea (PubChem CID 40785029) has the molecular formula C16H20N6O4S and a molecular weight of 392.44 g/mol. Its IUPAC name is 1-[[(2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]amino]-3-(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[[(2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]amino]-3-(4-methoxyphenyl)thiourea
PubChem CID40785029
Molecular FormulaC16H20N6O4S
Molecular Weight392.44 g/mol
Exact Mass392.13
IUPAC Name1-[[(2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]amino]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NNC(=O)[C@H](C)n2nc(C)c([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C16H20N6O4S/c1-9-14(22(24)25)10(2)21(20-9)11(3)15(23)18-19-16(27)17-12-5-7-13(26-4)8-6-12/h5-8,11H,1-4H3,(H,18,23)(H2,17,19,27)/t11-/m0/s1
InChIKeyCPUOGYZOOLSTPH-NSHDSACASA-N
XLogP2.00
TPSA123.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[[(2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]amino]-3-(4-fluorophenyl)thiourea
CID 998597
1-[[(2R)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]amino]-3-(4-fluorophenyl)thiourea
CID 998599
N-(2,5-dimethoxyphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 84601774
N-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19528647
[3-[(E)-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 19659535
(2R)-N-(3-chloro-4-fluorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 1256201
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

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]amino]-3-(4-methoxyphenyl)thiourea?
The IUPAC name of 1-[[(2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]amino]-3-(4-methoxyphenyl)thiourea (CID 40785029) is 1-[[(2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]amino]-3-(4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[[(2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]amino]-3-(4-methoxyphenyl)thiourea?
The canonical SMILES for 1-[[(2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]amino]-3-(4-methoxyphenyl)thiourea is COc1ccc(NC(=S)NNC(=O)[C@H](C)n2nc(C)c([N+](=O)[O-])c2C)cc1.
What is the InChIKey of 1-[[(2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]amino]-3-(4-methoxyphenyl)thiourea?
The InChIKey is CPUOGYZOOLSTPH-NSHDSACASA-N. The full InChI is InChI=1S/C16H20N6O4S/c1-9-14(22(24)25)10(2)21(20-9)11(3)15(23)18-19-16(27)17-12-5-7-13(26-4)8-6-12/h5-8,11H,1-4H3,(H,18,23)(H2,17,19,27)/t11-/m0/s1.
What are the key properties of 1-[[(2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]amino]-3-(4-methoxyphenyl)thiourea?
1-[[(2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]amino]-3-(4-methoxyphenyl)thiourea has a molecular weight of 392.44 g/mol, XLogP of 2.00, 5 rotatable bonds, 3 hydrogen bond donors, and 7 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-methoxyphenyl)thiourea is sourced from PubChem (CID 40785029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).