N-[[(4-methylphenyl)sulfonylamino]carbamothioyl]-4-nitrobenzamide

C15H14N4O5S2 — CID 3138401

IUPACN-[[(4-methylphenyl)sulfonylamino]carbamothioyl]-4-nitrobenzamide
SMILESCc1ccc(S(=O)(=O)NNC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H14N4O5S2/c1-10-2-8-13(9-3-10)26(23,24)18-17-15(25)16-14(20)11-4-6-12(7-5-11)19(21)22/h2-9,18H,1H3,(H2,16,17,20,25)
InChIKeyJKLWSQGLASTMPO-UHFFFAOYSA-N
MW394.43 g/mol
LogP1.40
Rot. Bonds5

About N-[[(4-methylphenyl)sulfonylamino]carbamothioyl]-4-nitrobenzamide

N-[[(4-methylphenyl)sulfonylamino]carbamothioyl]-4-nitrobenzamide (PubChem CID 3138401) has the molecular formula C15H14N4O5S2 and a molecular weight of 394.43 g/mol. Its IUPAC name is N-[[(4-methylphenyl)sulfonylamino]carbamothioyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[[(4-methylphenyl)sulfonylamino]carbamothioyl]-4-nitrobenzamide
PubChem CID3138401
Molecular FormulaC15H14N4O5S2
Molecular Weight394.43 g/mol
Exact Mass394.04
IUPAC NameN-[[(4-methylphenyl)sulfonylamino]carbamothioyl]-4-nitrobenzamide
SMILESCc1ccc(S(=O)(=O)NNC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H14N4O5S2/c1-10-2-8-13(9-3-10)26(23,24)18-17-15(25)16-14(20)11-4-6-12(7-5-11)19(21)22/h2-9,18H,1H3,(H2,16,17,20,25)
InChIKeyJKLWSQGLASTMPO-UHFFFAOYSA-N
XLogP1.40
TPSA130.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 51.40
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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Frequently Asked Questions

What is the IUPAC name of N-[[(4-methylphenyl)sulfonylamino]carbamothioyl]-4-nitrobenzamide?
The IUPAC name of N-[[(4-methylphenyl)sulfonylamino]carbamothioyl]-4-nitrobenzamide (CID 3138401) is N-[[(4-methylphenyl)sulfonylamino]carbamothioyl]-4-nitrobenzamide.
What is the SMILES notation for N-[[(4-methylphenyl)sulfonylamino]carbamothioyl]-4-nitrobenzamide?
The canonical SMILES for N-[[(4-methylphenyl)sulfonylamino]carbamothioyl]-4-nitrobenzamide is Cc1ccc(S(=O)(=O)NNC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[[(4-methylphenyl)sulfonylamino]carbamothioyl]-4-nitrobenzamide?
The InChIKey is JKLWSQGLASTMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O5S2/c1-10-2-8-13(9-3-10)26(23,24)18-17-15(25)16-14(20)11-4-6-12(7-5-11)19(21)22/h2-9,18H,1H3,(H2,16,17,20,25).
What are the key properties of N-[[(4-methylphenyl)sulfonylamino]carbamothioyl]-4-nitrobenzamide?
N-[[(4-methylphenyl)sulfonylamino]carbamothioyl]-4-nitrobenzamide has a molecular weight of 394.43 g/mol, XLogP of 1.40, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4-methylphenyl)sulfonylamino]carbamothioyl]-4-nitrobenzamide is sourced from PubChem (CID 3138401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).