N-[[(4-bromophenyl)sulfonylamino]carbamothioyl]-3-methyl-4-nitrobenzamide

C15H13BrN4O5S2 — CID 3996462

IUPACN-[[(4-bromophenyl)sulfonylamino]carbamothioyl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)NC(=S)NNS(=O)(=O)c2ccc(Br)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H13BrN4O5S2/c1-9-8-10(2-7-13(9)20(22)23)14(21)17-15(26)18-19-27(24,25)12-5-3-11(16)4-6-12/h2-8,19H,1H3,(H2,17,18,21,26)
InChIKeyIGAGTZRYXPHJFP-UHFFFAOYSA-N
MW473.33 g/mol
LogP2.16
Rot. Bonds5

About N-[[(4-bromophenyl)sulfonylamino]carbamothioyl]-3-methyl-4-nitrobenzamide

N-[[(4-bromophenyl)sulfonylamino]carbamothioyl]-3-methyl-4-nitrobenzamide (PubChem CID 3996462) has the molecular formula C15H13BrN4O5S2 and a molecular weight of 473.33 g/mol. Its IUPAC name is N-[[(4-bromophenyl)sulfonylamino]carbamothioyl]-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[[(4-bromophenyl)sulfonylamino]carbamothioyl]-3-methyl-4-nitrobenzamide
PubChem CID3996462
Molecular FormulaC15H13BrN4O5S2
Molecular Weight473.33 g/mol
Exact Mass471.95
IUPAC NameN-[[(4-bromophenyl)sulfonylamino]carbamothioyl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)NC(=S)NNS(=O)(=O)c2ccc(Br)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H13BrN4O5S2/c1-9-8-10(2-7-13(9)20(22)23)14(21)17-15(26)18-19-27(24,25)12-5-3-11(16)4-6-12/h2-8,19H,1H3,(H2,17,18,21,26)
InChIKeyIGAGTZRYXPHJFP-UHFFFAOYSA-N
XLogP2.16
TPSA130.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.33
LogP ≤ 52.16
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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Related Compounds

N'-(4-bromobenzoyl)-3-methyl-4-nitrobenzohydrazide
CID 4811360
N-[1-(4-bromophenyl)ethylideneamino]-3-methyl-4-nitrobenzamide
CID 4538116
3-methyl-4-nitro-N-(pentylcarbamothioyl)benzamide
CID 18823027
3-methyl-N-[(6-methyl-2-pyridinyl)carbamothioyl]-4-nitrobenzamide
CID 3757488
4-chloro-3-[(3-methyl-4-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4506643
3-methyl-4-nitro-N'-(4-nitrobenzoyl)benzohydrazide
CID 3985310
N-[4-(acetylcarbamothioylamino)phenyl]-3-methyl-4-nitrobenzamide
CID 5230068
methanesulfonic acid;3-methyl-4-nitrobenzoic acid
CID 159529273
N-(3-ethylpent-1-yn-3-yl)-3-methyl-4-nitrobenzamide
CID 18165891
1-(4-fluorophenyl)-3-[(3-methyl-4-nitrobenzoyl)amino]thiourea
CID 9469568
1-(4-chlorophenyl)-3-[(3-methyl-4-nitrobenzoyl)amino]thiourea
CID 9469143
4-methyl-3-nitro-N-[(pyridine-4-carbonylamino)carbamothioyl]benzamide
CID 3302859

Frequently Asked Questions

What is the IUPAC name of N-[[(4-bromophenyl)sulfonylamino]carbamothioyl]-3-methyl-4-nitrobenzamide?
The IUPAC name of N-[[(4-bromophenyl)sulfonylamino]carbamothioyl]-3-methyl-4-nitrobenzamide (CID 3996462) is N-[[(4-bromophenyl)sulfonylamino]carbamothioyl]-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[[(4-bromophenyl)sulfonylamino]carbamothioyl]-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-[[(4-bromophenyl)sulfonylamino]carbamothioyl]-3-methyl-4-nitrobenzamide is Cc1cc(C(=O)NC(=S)NNS(=O)(=O)c2ccc(Br)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[[(4-bromophenyl)sulfonylamino]carbamothioyl]-3-methyl-4-nitrobenzamide?
The InChIKey is IGAGTZRYXPHJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN4O5S2/c1-9-8-10(2-7-13(9)20(22)23)14(21)17-15(26)18-19-27(24,25)12-5-3-11(16)4-6-12/h2-8,19H,1H3,(H2,17,18,21,26).
What are the key properties of N-[[(4-bromophenyl)sulfonylamino]carbamothioyl]-3-methyl-4-nitrobenzamide?
N-[[(4-bromophenyl)sulfonylamino]carbamothioyl]-3-methyl-4-nitrobenzamide has a molecular weight of 473.33 g/mol, XLogP of 2.16, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4-bromophenyl)sulfonylamino]carbamothioyl]-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 3996462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).