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

C14H16N6O4S — CID 4766018

IUPAC1-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)NNC(=O)c2c([N+](=O)[O-])c(C)nn2C)c1
InChIInChI=1S/C14H16N6O4S/c1-8-11(20(22)23)12(19(2)18-8)13(21)16-17-14(25)15-9-5-4-6-10(7-9)24-3/h4-7H,1-3H3,(H,16,21)(H2,15,17,25)
InChIKeyRIFDCWYHMSGGOC-UHFFFAOYSA-N
MW364.39 g/mol
LogP1.28
Rot. Bonds4

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

1-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-3-(3-methoxyphenyl)thiourea (PubChem CID 4766018) has the molecular formula C14H16N6O4S and a molecular weight of 364.39 g/mol. Its IUPAC name is 1-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-3-(3-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-3-(3-methoxyphenyl)thiourea
PubChem CID4766018
Molecular FormulaC14H16N6O4S
Molecular Weight364.39 g/mol
Exact Mass364.10
IUPAC Name1-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)NNC(=O)c2c([N+](=O)[O-])c(C)nn2C)c1
InChIInChI=1S/C14H16N6O4S/c1-8-11(20(22)23)12(19(2)18-8)13(21)16-17-14(25)15-9-5-4-6-10(7-9)24-3/h4-7H,1-3H3,(H,16,21)(H2,15,17,25)
InChIKeyRIFDCWYHMSGGOC-UHFFFAOYSA-N
XLogP1.28
TPSA123.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(3-methoxyphenyl)thiourea?
The IUPAC name of 1-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-3-(3-methoxyphenyl)thiourea (CID 4766018) is 1-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-3-(3-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-3-(3-methoxyphenyl)thiourea?
The canonical SMILES for 1-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-3-(3-methoxyphenyl)thiourea is COc1cccc(NC(=S)NNC(=O)c2c([N+](=O)[O-])c(C)nn2C)c1.
What is the InChIKey of 1-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-3-(3-methoxyphenyl)thiourea?
The InChIKey is RIFDCWYHMSGGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O4S/c1-8-11(20(22)23)12(19(2)18-8)13(21)16-17-14(25)15-9-5-4-6-10(7-9)24-3/h4-7H,1-3H3,(H,16,21)(H2,15,17,25).
What are the key properties of 1-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-3-(3-methoxyphenyl)thiourea?
1-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-3-(3-methoxyphenyl)thiourea has a molecular weight of 364.39 g/mol, XLogP of 1.28, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-3-(3-methoxyphenyl)thiourea is sourced from PubChem (CID 4766018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).