2-[2-[(5-nitrothiophen-3-yl)methylamino]phenyl]sulfanylacetamide

C13H13N3O3S2 — CID 60810588

IUPAC2-[2-[(5-nitrothiophen-3-yl)methylamino]phenyl]sulfanylacetamide
SMILESNC(=O)CSc1ccccc1NCc1csc([N+](=O)[O-])c1
InChIInChI=1S/C13H13N3O3S2/c14-12(17)8-20-11-4-2-1-3-10(11)15-6-9-5-13(16(18)19)21-7-9/h1-5,7,15H,6,8H2,(H2,14,17)
InChIKeyKIYVVLIJXNUKPR-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.85
Rot. Bonds7

About 2-[2-[(5-nitrothiophen-3-yl)methylamino]phenyl]sulfanylacetamide

2-[2-[(5-nitrothiophen-3-yl)methylamino]phenyl]sulfanylacetamide (PubChem CID 60810588) has the molecular formula C13H13N3O3S2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 2-[2-[(5-nitrothiophen-3-yl)methylamino]phenyl]sulfanylacetamide.

Molecular Properties

Compound Name2-[2-[(5-nitrothiophen-3-yl)methylamino]phenyl]sulfanylacetamide
PubChem CID60810588
Molecular FormulaC13H13N3O3S2
Molecular Weight323.40 g/mol
Exact Mass323.04
IUPAC Name2-[2-[(5-nitrothiophen-3-yl)methylamino]phenyl]sulfanylacetamide
SMILESNC(=O)CSc1ccccc1NCc1csc([N+](=O)[O-])c1
InChIInChI=1S/C13H13N3O3S2/c14-12(17)8-20-11-4-2-1-3-10(11)15-6-9-5-13(16(18)19)21-7-9/h1-5,7,15H,6,8H2,(H2,14,17)
InChIKeyKIYVVLIJXNUKPR-UHFFFAOYSA-N
XLogP2.85
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(3-aminothiophen-2-yl)methylamino]phenyl]sulfanylacetamide
CID 66385351
2-[2-[(3-bromophenyl)methylamino]phenyl]sulfanylacetamide
CID 43231954
2-[(dimethylamino)methyl]-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 60812213
2-[2-[(3-bromo-4-hydroxyphenyl)methylamino]phenyl]sulfanylacetamide
CID 63047090
2-[2-[(3-chloro-4-methylphenyl)methylamino]phenyl]sulfanylacetamide
CID 106816431
3-[(5-nitrothiophen-3-yl)methylamino]propanamide
CID 60810576
4-[(5-nitrothiophen-3-yl)methylamino]butanamide
CID 60863590
2-[2-[[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]methylamino]phenyl]sulfanylacetamide
CID 99618872
2-[2-[(5-nitrothiophen-3-yl)methylamino]ethoxy]acetamide
CID 114162091
2-[2-[(5-chloro-2-fluorophenyl)methylamino]phenyl]sulfanylacetamide
CID 115762712
2-[2-(propylamino)phenyl]sulfanylacetamide
CID 43722615
2-[2-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenyl]sulfanylacetamide
CID 102833084

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-nitrothiophen-3-yl)methylamino]phenyl]sulfanylacetamide?
The IUPAC name of 2-[2-[(5-nitrothiophen-3-yl)methylamino]phenyl]sulfanylacetamide (CID 60810588) is 2-[2-[(5-nitrothiophen-3-yl)methylamino]phenyl]sulfanylacetamide.
What is the SMILES notation for 2-[2-[(5-nitrothiophen-3-yl)methylamino]phenyl]sulfanylacetamide?
The canonical SMILES for 2-[2-[(5-nitrothiophen-3-yl)methylamino]phenyl]sulfanylacetamide is NC(=O)CSc1ccccc1NCc1csc([N+](=O)[O-])c1.
What is the InChIKey of 2-[2-[(5-nitrothiophen-3-yl)methylamino]phenyl]sulfanylacetamide?
The InChIKey is KIYVVLIJXNUKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S2/c14-12(17)8-20-11-4-2-1-3-10(11)15-6-9-5-13(16(18)19)21-7-9/h1-5,7,15H,6,8H2,(H2,14,17).
What are the key properties of 2-[2-[(5-nitrothiophen-3-yl)methylamino]phenyl]sulfanylacetamide?
2-[2-[(5-nitrothiophen-3-yl)methylamino]phenyl]sulfanylacetamide has a molecular weight of 323.40 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-nitrothiophen-3-yl)methylamino]phenyl]sulfanylacetamide is sourced from PubChem (CID 60810588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).