N-(2-amino-2-oxoethyl)-3-(aminosulfanylmethylamino)benzamide

C10H14N4O2S — CID 140989186

IUPACN-(2-amino-2-oxoethyl)-3-(aminosulfanylmethylamino)benzamide
SMILESNSCNc1cccc(C(=O)NCC(N)=O)c1
InChIInChI=1S/C10H14N4O2S/c11-9(15)5-13-10(16)7-2-1-3-8(4-7)14-6-17-12/h1-4,14H,5-6,12H2,(H2,11,15)(H,13,16)
InChIKeySTWLJRBRSYHABD-UHFFFAOYSA-N
MW254.31 g/mol
LogP-0.12
Rot. Bonds6

About N-(2-amino-2-oxoethyl)-3-(aminosulfanylmethylamino)benzamide

N-(2-amino-2-oxoethyl)-3-(aminosulfanylmethylamino)benzamide (PubChem CID 140989186) has the molecular formula C10H14N4O2S and a molecular weight of 254.31 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-3-(aminosulfanylmethylamino)benzamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-3-(aminosulfanylmethylamino)benzamide
PubChem CID140989186
Molecular FormulaC10H14N4O2S
Molecular Weight254.31 g/mol
Exact Mass254.08
IUPAC NameN-(2-amino-2-oxoethyl)-3-(aminosulfanylmethylamino)benzamide
SMILESNSCNc1cccc(C(=O)NCC(N)=O)c1
InChIInChI=1S/C10H14N4O2S/c11-9(15)5-13-10(16)7-2-1-3-8(4-7)14-6-17-12/h1-4,14H,5-6,12H2,(H2,11,15)(H,13,16)
InChIKeySTWLJRBRSYHABD-UHFFFAOYSA-N
XLogP-0.12
TPSA110.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 5-0.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-acetamido-N-(2-amino-2-oxoethyl)benzamide
CID 47116875
3-amino-N-(2-amino-2-oxoethyl)benzamide
CID 16775093
N-(2-amino-2-oxoethyl)-3-(125I)iodo(125I)benzamide
CID 89417127
3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N-(2-amino-2-oxoethyl)benzamide;hydrochloride
CID 119714323
N-(2-amino-2-oxoethyl)-3-(benzylcarbamoylamino)benzamide
CID 141029979
3-[(1-aminocyclohexanecarbonyl)amino]-N-(2-amino-2-oxoethyl)benzamide
CID 119284430
N-(2-amino-2-oxoethyl)-3-[[(1R,3S)-3-cyclopropylcyclohexyl]amino]benzamide
CID 97157129
3-[(3-amino-3-oxopropyl)amino]benzamide
CID 107811145
N-(2-amino-2-oxoethyl)-3-[[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]sulfonylamino]benzamide
CID 55663136
3-N-[2-(4-carbamoylanilino)-2-oxoethyl]benzene-1,3-dicarboxamide
CID 167774619
N-(2-amino-2-oxoethyl)-3H-benzimidazole-5-carboxamide
CID 43400555
N-(2-amino-2-oxoethyl)-3-[3-(2-chlorophenyl)but-2-enoylamino]benzamide
CID 72685132

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-3-(aminosulfanylmethylamino)benzamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-3-(aminosulfanylmethylamino)benzamide (CID 140989186) is N-(2-amino-2-oxoethyl)-3-(aminosulfanylmethylamino)benzamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-3-(aminosulfanylmethylamino)benzamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-3-(aminosulfanylmethylamino)benzamide is NSCNc1cccc(C(=O)NCC(N)=O)c1.
What is the InChIKey of N-(2-amino-2-oxoethyl)-3-(aminosulfanylmethylamino)benzamide?
The InChIKey is STWLJRBRSYHABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O2S/c11-9(15)5-13-10(16)7-2-1-3-8(4-7)14-6-17-12/h1-4,14H,5-6,12H2,(H2,11,15)(H,13,16).
What are the key properties of N-(2-amino-2-oxoethyl)-3-(aminosulfanylmethylamino)benzamide?
N-(2-amino-2-oxoethyl)-3-(aminosulfanylmethylamino)benzamide has a molecular weight of 254.31 g/mol, XLogP of -0.12, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-3-(aminosulfanylmethylamino)benzamide is sourced from PubChem (CID 140989186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).