(3-benzylsulfonyl-5-nitrophenyl)thiourea

C14H13N3O4S2 — CID 169359199

IUPAC(3-benzylsulfonyl-5-nitrophenyl)thiourea
SMILESNC(=S)Nc1cc([N+](=O)[O-])cc(S(=O)(=O)Cc2ccccc2)c1
InChIInChI=1S/C14H13N3O4S2/c15-14(22)16-11-6-12(17(18)19)8-13(7-11)23(20,21)9-10-4-2-1-3-5-10/h1-8H,9H2,(H3,15,16,22)
InChIKeyNCOOYWMBHBACIV-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.22
Rot. Bonds5

About (3-benzylsulfonyl-5-nitrophenyl)thiourea

(3-benzylsulfonyl-5-nitrophenyl)thiourea (PubChem CID 169359199) has the molecular formula C14H13N3O4S2 and a molecular weight of 351.41 g/mol. Its IUPAC name is (3-benzylsulfonyl-5-nitrophenyl)thiourea.

Molecular Properties

Compound Name(3-benzylsulfonyl-5-nitrophenyl)thiourea
PubChem CID169359199
Molecular FormulaC14H13N3O4S2
Molecular Weight351.41 g/mol
Exact Mass351.03
IUPAC Name(3-benzylsulfonyl-5-nitrophenyl)thiourea
SMILESNC(=S)Nc1cc([N+](=O)[O-])cc(S(=O)(=O)Cc2ccccc2)c1
InChIInChI=1S/C14H13N3O4S2/c15-14(22)16-11-6-12(17(18)19)8-13(7-11)23(20,21)9-10-4-2-1-3-5-10/h1-8H,9H2,(H3,15,16,22)
InChIKeyNCOOYWMBHBACIV-UHFFFAOYSA-N
XLogP2.22
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-benzylsulfonyl-5-nitroaniline
CID 25219480
2-(3-benzylsulfonyl-5-nitrophenyl)furan
CID 168527895
methyl 4-(3-benzylsulfonyl-5-nitroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562794
2-benzylsulfanyl-6-benzylsulfonyl-4-nitrobenzamide
CID 10670857
benzyl N-(3-fluoro-5-nitrophenyl)carbamate
CID 125116358
N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-3,5-dinitrobenzamide
CID 4929027
4-benzylsulfonyl-2-methylaniline
CID 81182009
benzyl(methyl)azanium;3-nitrobenzenesulfonate
CID 88506764
3-[(3-hydroxy-3-phenylbutyl)amino]-5-nitrobenzenesulfonamide
CID 133495857
N-[4-(benzylsulfamoyl)phenyl]-3,5-dinitrobenzamide
CID 4928896
N-[(4-benzylsulfonylphenyl)carbamothioyl]furan-2-carboxamide
CID 148887016
1-(3-nitrophenyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea
CID 971078

Frequently Asked Questions

What is the IUPAC name of (3-benzylsulfonyl-5-nitrophenyl)thiourea?
The IUPAC name of (3-benzylsulfonyl-5-nitrophenyl)thiourea (CID 169359199) is (3-benzylsulfonyl-5-nitrophenyl)thiourea.
What is the SMILES notation for (3-benzylsulfonyl-5-nitrophenyl)thiourea?
The canonical SMILES for (3-benzylsulfonyl-5-nitrophenyl)thiourea is NC(=S)Nc1cc([N+](=O)[O-])cc(S(=O)(=O)Cc2ccccc2)c1.
What is the InChIKey of (3-benzylsulfonyl-5-nitrophenyl)thiourea?
The InChIKey is NCOOYWMBHBACIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4S2/c15-14(22)16-11-6-12(17(18)19)8-13(7-11)23(20,21)9-10-4-2-1-3-5-10/h1-8H,9H2,(H3,15,16,22).
What are the key properties of (3-benzylsulfonyl-5-nitrophenyl)thiourea?
(3-benzylsulfonyl-5-nitrophenyl)thiourea has a molecular weight of 351.41 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzylsulfonyl-5-nitrophenyl)thiourea is sourced from PubChem (CID 169359199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).