methyl N-[[4-(benzenesulfonyl)-2-nitrophenyl]carbamothioyl]carbamate

C15H13N3O6S2 — CID 154237452

IUPACmethyl N-[[4-(benzenesulfonyl)-2-nitrophenyl]carbamothioyl]carbamate
SMILESCOC(=O)NC(=S)Nc1ccc(S(=O)(=O)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H13N3O6S2/c1-24-15(19)17-14(25)16-12-8-7-11(9-13(12)18(20)21)26(22,23)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,19,25)
InChIKeyWBPRPPMVJXJHSC-UHFFFAOYSA-N
MW395.42 g/mol
LogP2.48
Rot. Bonds4

About methyl N-[[4-(benzenesulfonyl)-2-nitrophenyl]carbamothioyl]carbamate

methyl N-[[4-(benzenesulfonyl)-2-nitrophenyl]carbamothioyl]carbamate (PubChem CID 154237452) has the molecular formula C15H13N3O6S2 and a molecular weight of 395.42 g/mol. Its IUPAC name is methyl N-[[4-(benzenesulfonyl)-2-nitrophenyl]carbamothioyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[4-(benzenesulfonyl)-2-nitrophenyl]carbamothioyl]carbamate
PubChem CID154237452
Molecular FormulaC15H13N3O6S2
Molecular Weight395.42 g/mol
Exact Mass395.02
IUPAC Namemethyl N-[[4-(benzenesulfonyl)-2-nitrophenyl]carbamothioyl]carbamate
SMILESCOC(=O)NC(=S)Nc1ccc(S(=O)(=O)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H13N3O6S2/c1-24-15(19)17-14(25)16-12-8-7-11(9-13(12)18(20)21)26(22,23)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,19,25)
InChIKeyWBPRPPMVJXJHSC-UHFFFAOYSA-N
XLogP2.48
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

methyl N-[(4-chloro-2-nitrophenyl)carbamothioyl]carbamate
CID 163863319
N-[4-(benzenesulfonyl)-2-nitrophenyl]ethanesulfonamide
CID 57208524
4-(benzenesulfonyl)-N-(cyclopropylmethyl)-2-nitroaniline
CID 68870552
N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
CID 4948406
(4-methylsulfonyl-2-nitrophenyl)carbamic acid
CID 155271572
3,4,5-trimethoxy-N-[(2-nitrophenyl)carbamothioyl]benzamide
CID 2896473
N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-4-phenylbenzamide
CID 4939789
methyl N-[[4-benzoyl-2-(2-nitrobenzenecarboximidoyl)phenyl]carbamothioyl]carbamate
CID 88784351
N-[(4,5-dimethyl-2-nitrophenyl)carbamothioyl]benzamide
CID 2940908
1-(4-fluoro-2-nitrophenyl)-3-(2-methoxyphenyl)thiourea
CID 19687362
4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoic acid
CID 60844887
tert-butyl N-[4-[(2-nitrophenyl)carbamothioylamino]butyl]carbamate
CID 22727484

Frequently Asked Questions

What is the IUPAC name of methyl N-[[4-(benzenesulfonyl)-2-nitrophenyl]carbamothioyl]carbamate?
The IUPAC name of methyl N-[[4-(benzenesulfonyl)-2-nitrophenyl]carbamothioyl]carbamate (CID 154237452) is methyl N-[[4-(benzenesulfonyl)-2-nitrophenyl]carbamothioyl]carbamate.
What is the SMILES notation for methyl N-[[4-(benzenesulfonyl)-2-nitrophenyl]carbamothioyl]carbamate?
The canonical SMILES for methyl N-[[4-(benzenesulfonyl)-2-nitrophenyl]carbamothioyl]carbamate is COC(=O)NC(=S)Nc1ccc(S(=O)(=O)c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of methyl N-[[4-(benzenesulfonyl)-2-nitrophenyl]carbamothioyl]carbamate?
The InChIKey is WBPRPPMVJXJHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O6S2/c1-24-15(19)17-14(25)16-12-8-7-11(9-13(12)18(20)21)26(22,23)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,19,25).
What are the key properties of methyl N-[[4-(benzenesulfonyl)-2-nitrophenyl]carbamothioyl]carbamate?
methyl N-[[4-(benzenesulfonyl)-2-nitrophenyl]carbamothioyl]carbamate has a molecular weight of 395.42 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[4-(benzenesulfonyl)-2-nitrophenyl]carbamothioyl]carbamate is sourced from PubChem (CID 154237452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).