N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]-1-ethylpyrazole-4-carboxamide

C15H17N5O3S — CID 4605261

IUPACN-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]-1-ethylpyrazole-4-carboxamide
SMILESCCn1cc(C(=O)NC(=S)Nc2c(C)cc(C)cc2[N+](=O)[O-])cn1
InChIInChI=1S/C15H17N5O3S/c1-4-19-8-11(7-16-19)14(21)18-15(24)17-13-10(3)5-9(2)6-12(13)20(22)23/h5-8H,4H2,1-3H3,(H2,17,18,21,24)
InChIKeyFIEJXNVXERMXSI-UHFFFAOYSA-N
MW347.40 g/mol
LogP2.55
Rot. Bonds4

About N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]-1-ethylpyrazole-4-carboxamide

N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]-1-ethylpyrazole-4-carboxamide (PubChem CID 4605261) has the molecular formula C15H17N5O3S and a molecular weight of 347.40 g/mol. Its IUPAC name is N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]-1-ethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]-1-ethylpyrazole-4-carboxamide
PubChem CID4605261
Molecular FormulaC15H17N5O3S
Molecular Weight347.40 g/mol
Exact Mass347.11
IUPAC NameN-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]-1-ethylpyrazole-4-carboxamide
SMILESCCn1cc(C(=O)NC(=S)Nc2c(C)cc(C)cc2[N+](=O)[O-])cn1
InChIInChI=1S/C15H17N5O3S/c1-4-19-8-11(7-16-19)14(21)18-15(24)17-13-10(3)5-9(2)6-12(13)20(22)23/h5-8H,4H2,1-3H3,(H2,17,18,21,24)
InChIKeyFIEJXNVXERMXSI-UHFFFAOYSA-N
XLogP2.55
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 52.55
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]-1-ethylpyrazole-4-carboxamide?
The IUPAC name of N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]-1-ethylpyrazole-4-carboxamide (CID 4605261) is N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]-1-ethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]-1-ethylpyrazole-4-carboxamide?
The canonical SMILES for N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]-1-ethylpyrazole-4-carboxamide is CCn1cc(C(=O)NC(=S)Nc2c(C)cc(C)cc2[N+](=O)[O-])cn1.
What is the InChIKey of N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]-1-ethylpyrazole-4-carboxamide?
The InChIKey is FIEJXNVXERMXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O3S/c1-4-19-8-11(7-16-19)14(21)18-15(24)17-13-10(3)5-9(2)6-12(13)20(22)23/h5-8H,4H2,1-3H3,(H2,17,18,21,24).
What are the key properties of N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]-1-ethylpyrazole-4-carboxamide?
N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]-1-ethylpyrazole-4-carboxamide has a molecular weight of 347.40 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]-1-ethylpyrazole-4-carboxamide is sourced from PubChem (CID 4605261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).