3-[(4-nitrophenyl)methylsulfanyl]propanethioamide

C10H12N2O2S2 — CID 82182191

IUPAC3-[(4-nitrophenyl)methylsulfanyl]propanethioamide
SMILESNC(=S)CCSCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H12N2O2S2/c11-10(15)5-6-16-7-8-1-3-9(4-2-8)12(13)14/h1-4H,5-7H2,(H2,11,15)
InChIKeyVLGGOPHVWPAKSL-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.50
Rot. Bonds6

About 3-[(4-nitrophenyl)methylsulfanyl]propanethioamide

3-[(4-nitrophenyl)methylsulfanyl]propanethioamide (PubChem CID 82182191) has the molecular formula C10H12N2O2S2 and a molecular weight of 256.35 g/mol. Its IUPAC name is 3-[(4-nitrophenyl)methylsulfanyl]propanethioamide.

Molecular Properties

Compound Name3-[(4-nitrophenyl)methylsulfanyl]propanethioamide
PubChem CID82182191
Molecular FormulaC10H12N2O2S2
Molecular Weight256.35 g/mol
Exact Mass256.03
IUPAC Name3-[(4-nitrophenyl)methylsulfanyl]propanethioamide
SMILESNC(=S)CCSCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H12N2O2S2/c11-10(15)5-6-16-7-8-1-3-9(4-2-8)12(13)14/h1-4H,5-7H2,(H2,11,15)
InChIKeyVLGGOPHVWPAKSL-UHFFFAOYSA-N
XLogP2.50
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

1,4-bis[(4-nitrophenyl)methylsulfanylmethyl]benzene
CID 10365975
4-[(4-nitrophenyl)methylsulfanyl]butan-1-amine
CID 82180233
1-(hydroxysulfanylmethyl)-4-nitrobenzene
CID 163691163
[4-[(4-nitrophenyl)methylsulfanylmethyl]phenyl]methanol
CID 83518630
3-methyl-4-(4-nitrophenyl)butanethioamide
CID 112717831
methyl 2-amino-3-[(4-nitrophenyl)methylsulfanyl]propanoate
CID 6431761
(4-nitrophenyl)methyl N-(4-nitroanilino)carbamodithioate
CID 15397959
2-(4-nitrophenyl)ethylthiourea
CID 24973175
3-[(2-fluoro-5-nitrophenyl)methylsulfanyl]propanamide
CID 138012759
(4-nitrophenyl)methyl N'-cyclopropylcarbamimidothioate
CID 47139994
methane;2-(4-nitrophenyl)(113C)ethanimidamide
CID 161262683
2-(4-nitrophenyl)ethanimidamide;hydrochloride
CID 46318421

Frequently Asked Questions

What is the IUPAC name of 3-[(4-nitrophenyl)methylsulfanyl]propanethioamide?
The IUPAC name of 3-[(4-nitrophenyl)methylsulfanyl]propanethioamide (CID 82182191) is 3-[(4-nitrophenyl)methylsulfanyl]propanethioamide.
What is the SMILES notation for 3-[(4-nitrophenyl)methylsulfanyl]propanethioamide?
The canonical SMILES for 3-[(4-nitrophenyl)methylsulfanyl]propanethioamide is NC(=S)CCSCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[(4-nitrophenyl)methylsulfanyl]propanethioamide?
The InChIKey is VLGGOPHVWPAKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2S2/c11-10(15)5-6-16-7-8-1-3-9(4-2-8)12(13)14/h1-4H,5-7H2,(H2,11,15).
What are the key properties of 3-[(4-nitrophenyl)methylsulfanyl]propanethioamide?
3-[(4-nitrophenyl)methylsulfanyl]propanethioamide has a molecular weight of 256.35 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-nitrophenyl)methylsulfanyl]propanethioamide is sourced from PubChem (CID 82182191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).