S-(3-nitrophenyl) N-phenylcarbamothioate

C13H10N2O3S — CID 71371517

IUPACS-(3-nitrophenyl) N-phenylcarbamothioate
SMILESO=C(Nc1ccccc1)Sc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H10N2O3S/c16-13(14-10-5-2-1-3-6-10)19-12-8-4-7-11(9-12)15(17)18/h1-9H,(H,14,16)
InChIKeyRFUCOJNRAFBQME-UHFFFAOYSA-N
MW274.30 g/mol
LogP3.92
Rot. Bonds3

About S-(3-nitrophenyl) N-phenylcarbamothioate

S-(3-nitrophenyl) N-phenylcarbamothioate (PubChem CID 71371517) has the molecular formula C13H10N2O3S and a molecular weight of 274.30 g/mol. Its IUPAC name is S-(3-nitrophenyl) N-phenylcarbamothioate.

Molecular Properties

Compound NameS-(3-nitrophenyl) N-phenylcarbamothioate
PubChem CID71371517
Molecular FormulaC13H10N2O3S
Molecular Weight274.30 g/mol
Exact Mass274.04
IUPAC NameS-(3-nitrophenyl) N-phenylcarbamothioate
SMILESO=C(Nc1ccccc1)Sc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H10N2O3S/c16-13(14-10-5-2-1-3-6-10)19-12-8-4-7-11(9-12)15(17)18/h1-9H,(H,14,16)
InChIKeyRFUCOJNRAFBQME-UHFFFAOYSA-N
XLogP3.92
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

1-[3-(3-nitrophenyl)phenyl]-3-phenylurea
CID 110446797
S-phenyl 3-nitrobenzenecarbothioate
CID 11219131
azane;ethene;(3-nitrophenyl)sulfanylmethanethioic S-acid
CID 174784405
ethane;N-(3-nitrophenyl)acetamide
CID 90876834
5-nitro-1-N,3-N-diphenylbenzene-1,3-dicarboxamide
CID 632339
2-[methyl-[(3-nitrophenyl)methyl]amino]-N-phenylacetamide
CID 34020532
2-methyl-2-(3-nitrophenyl)sulfanylpropanoic acid
CID 81228054
(3-nitrophenyl) carbamimidothioate
CID 102426730
N-(3-methylsulfanylphenyl)-3-(3-nitrophenyl)-2-phenylprop-2-enamide
CID 1302186
N-[4-(3-nitrophenyl)phenyl]benzamide
CID 173440643
2-iodo-N-(3-nitrophenyl)acetamide
CID 12611682
N-(3-nitrophenyl)-2,2-diphenylpropanamide
CID 766973

Frequently Asked Questions

What is the IUPAC name of S-(3-nitrophenyl) N-phenylcarbamothioate?
The IUPAC name of S-(3-nitrophenyl) N-phenylcarbamothioate (CID 71371517) is S-(3-nitrophenyl) N-phenylcarbamothioate.
What is the SMILES notation for S-(3-nitrophenyl) N-phenylcarbamothioate?
The canonical SMILES for S-(3-nitrophenyl) N-phenylcarbamothioate is O=C(Nc1ccccc1)Sc1cccc([N+](=O)[O-])c1.
What is the InChIKey of S-(3-nitrophenyl) N-phenylcarbamothioate?
The InChIKey is RFUCOJNRAFBQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O3S/c16-13(14-10-5-2-1-3-6-10)19-12-8-4-7-11(9-12)15(17)18/h1-9H,(H,14,16).
What are the key properties of S-(3-nitrophenyl) N-phenylcarbamothioate?
S-(3-nitrophenyl) N-phenylcarbamothioate has a molecular weight of 274.30 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-nitrophenyl) N-phenylcarbamothioate is sourced from PubChem (CID 71371517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).