1-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-3-(4-methylphenyl)thiourea

C14H16N6O3S — CID 4744891

IUPAC1-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NNC(=O)c2c([N+](=O)[O-])c(C)nn2C)cc1
InChIInChI=1S/C14H16N6O3S/c1-8-4-6-10(7-5-8)15-14(24)17-16-13(21)12-11(20(22)23)9(2)18-19(12)3/h4-7H,1-3H3,(H,16,21)(H2,15,17,24)
InChIKeyDXLFDHJYVMLRPD-UHFFFAOYSA-N
MW348.39 g/mol
LogP1.58
Rot. Bonds3

About 1-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-3-(4-methylphenyl)thiourea

1-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-3-(4-methylphenyl)thiourea (PubChem CID 4744891) has the molecular formula C14H16N6O3S and a molecular weight of 348.39 g/mol. Its IUPAC name is 1-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-3-(4-methylphenyl)thiourea
PubChem CID4744891
Molecular FormulaC14H16N6O3S
Molecular Weight348.39 g/mol
Exact Mass348.10
IUPAC Name1-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NNC(=O)c2c([N+](=O)[O-])c(C)nn2C)cc1
InChIInChI=1S/C14H16N6O3S/c1-8-4-6-10(7-5-8)15-14(24)17-16-13(21)12-11(20(22)23)9(2)18-19(12)3/h4-7H,1-3H3,(H,16,21)(H2,15,17,24)
InChIKeyDXLFDHJYVMLRPD-UHFFFAOYSA-N
XLogP1.58
TPSA114.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_C(9)', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 1-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-3-(4-methylphenyl)thiourea (CID 4744891) is 1-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-3-(4-methylphenyl)thiourea is Cc1ccc(NC(=S)NNC(=O)c2c([N+](=O)[O-])c(C)nn2C)cc1.
What is the InChIKey of 1-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-3-(4-methylphenyl)thiourea?
The InChIKey is DXLFDHJYVMLRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O3S/c1-8-4-6-10(7-5-8)15-14(24)17-16-13(21)12-11(20(22)23)9(2)18-19(12)3/h4-7H,1-3H3,(H,16,21)(H2,15,17,24).
What are the key properties of 1-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-3-(4-methylphenyl)thiourea?
1-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-3-(4-methylphenyl)thiourea has a molecular weight of 348.39 g/mol, XLogP of 1.58, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 4744891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).