2-[cyanomethyl-[(3-nitrophenyl)methylsulfonyl]amino]ethanethioamide

C11H12N4O4S2 — CID 15118389

IUPAC2-[cyanomethyl-[(3-nitrophenyl)methylsulfonyl]amino]ethanethioamide
SMILESN#CCN(CC(N)=S)S(=O)(=O)Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H12N4O4S2/c12-4-5-14(7-11(13)20)21(18,19)8-9-2-1-3-10(6-9)15(16)17/h1-3,6H,5,7-8H2,(H2,13,20)
InChIKeyICDILMWAJUTGDY-UHFFFAOYSA-N
MW328.38 g/mol
LogP0.54
Rot. Bonds7

About 2-[cyanomethyl-[(3-nitrophenyl)methylsulfonyl]amino]ethanethioamide

2-[cyanomethyl-[(3-nitrophenyl)methylsulfonyl]amino]ethanethioamide (PubChem CID 15118389) has the molecular formula C11H12N4O4S2 and a molecular weight of 328.38 g/mol. Its IUPAC name is 2-[cyanomethyl-[(3-nitrophenyl)methylsulfonyl]amino]ethanethioamide.

Molecular Properties

Compound Name2-[cyanomethyl-[(3-nitrophenyl)methylsulfonyl]amino]ethanethioamide
PubChem CID15118389
Molecular FormulaC11H12N4O4S2
Molecular Weight328.38 g/mol
Exact Mass328.03
IUPAC Name2-[cyanomethyl-[(3-nitrophenyl)methylsulfonyl]amino]ethanethioamide
SMILESN#CCN(CC(N)=S)S(=O)(=O)Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H12N4O4S2/c12-4-5-14(7-11(13)20)21(18,19)8-9-2-1-3-10(6-9)15(16)17/h1-3,6H,5,7-8H2,(H2,13,20)
InChIKeyICDILMWAJUTGDY-UHFFFAOYSA-N
XLogP0.54
TPSA130.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', '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

2-[ethyl-[(3-nitrophenyl)methylsulfonyl]amino]acetamide
CID 15118174
2-[cyclohexyl-[(3-nitrophenyl)methylsulfonyl]amino]ethanethioamide
CID 15118358
N,N-dibenzyl-1-(3-nitrophenyl)methanesulfonamide
CID 46763570
(3-nitrophenyl)methanesulfonic acid;hydrochloride
CID 174623089
N-(cyanomethyl)-2-(3-nitrophenyl)-N-propan-2-ylacetamide
CID 71853212
2-(3-aminophenyl)acetonitrile;2-(3-nitrophenyl)acetonitrile
CID 158393114
2-[cyanomethyl-[[2-ethyl-3-(trifluoromethyl)phenyl]methylsulfonyl]amino]ethanethioamide
CID 15118401
2-[(3-tert-butylphenyl)methylsulfonyl-ethylamino]ethanethioamide
CID 19837719
1-nitro-3-(propan-2-ylsulfonylmethyl)benzene
CID 22502078
2-[(3-nitrophenyl)methyl]cyclopentan-1-amine
CID 61381561
1-amino-2-(3-nitrophenyl)ethanol
CID 67570704
N-(cyanomethyl)-N-prop-2-enyl-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 15616014

Frequently Asked Questions

What is the IUPAC name of 2-[cyanomethyl-[(3-nitrophenyl)methylsulfonyl]amino]ethanethioamide?
The IUPAC name of 2-[cyanomethyl-[(3-nitrophenyl)methylsulfonyl]amino]ethanethioamide (CID 15118389) is 2-[cyanomethyl-[(3-nitrophenyl)methylsulfonyl]amino]ethanethioamide.
What is the SMILES notation for 2-[cyanomethyl-[(3-nitrophenyl)methylsulfonyl]amino]ethanethioamide?
The canonical SMILES for 2-[cyanomethyl-[(3-nitrophenyl)methylsulfonyl]amino]ethanethioamide is N#CCN(CC(N)=S)S(=O)(=O)Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[cyanomethyl-[(3-nitrophenyl)methylsulfonyl]amino]ethanethioamide?
The InChIKey is ICDILMWAJUTGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O4S2/c12-4-5-14(7-11(13)20)21(18,19)8-9-2-1-3-10(6-9)15(16)17/h1-3,6H,5,7-8H2,(H2,13,20).
What are the key properties of 2-[cyanomethyl-[(3-nitrophenyl)methylsulfonyl]amino]ethanethioamide?
2-[cyanomethyl-[(3-nitrophenyl)methylsulfonyl]amino]ethanethioamide has a molecular weight of 328.38 g/mol, XLogP of 0.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyanomethyl-[(3-nitrophenyl)methylsulfonyl]amino]ethanethioamide is sourced from PubChem (CID 15118389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).