N-(3-hydrazinyl-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C14H16N4O2S — CID 80904139

IUPACN-(3-hydrazinyl-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESNNc1cc(NC2CCCc3sccc32)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H16N4O2S/c15-17-10-6-9(7-11(8-10)18(19)20)16-13-2-1-3-14-12(13)4-5-21-14/h4-8,13,16-17H,1-3,15H2
InChIKeyDYXGRZYGGNKUGU-UHFFFAOYSA-N
MW304.38 g/mol
LogP3.43
Rot. Bonds4

About N-(3-hydrazinyl-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

N-(3-hydrazinyl-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 80904139) has the molecular formula C14H16N4O2S and a molecular weight of 304.38 g/mol. Its IUPAC name is N-(3-hydrazinyl-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound NameN-(3-hydrazinyl-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID80904139
Molecular FormulaC14H16N4O2S
Molecular Weight304.38 g/mol
Exact Mass304.10
IUPAC NameN-(3-hydrazinyl-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESNNc1cc(NC2CCCc3sccc32)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H16N4O2S/c15-17-10-6-9(7-11(8-10)18(19)20)16-13-2-1-3-14-12(13)4-5-21-14/h4-8,13,16-17H,1-3,15H2
InChIKeyDYXGRZYGGNKUGU-UHFFFAOYSA-N
XLogP3.43
TPSA93.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-fluoro-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62840387
2-methyl-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,4-diamine
CID 62840971
N-[(3-nitrophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62842328
5-methyl-3-nitro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyridin-2-amine
CID 66278515
N-(4-bromo-5-fluoro-2-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 66112434
6-hydrazinyl-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-2,4-diamine
CID 80919316
3-(3-hydrazinyl-5-nitroanilino)-1-methylpiperidine-2,6-dione
CID 80924745
4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzoic acid
CID 62841761
3,5-dichloro-6-hydrazinyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyridin-2-amine
CID 102761994
1-[4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)phenyl]ethanone
CID 114468225
methyl N-[3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)phenyl]carbamate
CID 62841091
N-(3-hydrazinyl-5-nitrophenyl)oxan-3-amine
CID 80914766

Frequently Asked Questions

What is the IUPAC name of N-(3-hydrazinyl-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of N-(3-hydrazinyl-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 80904139) is N-(3-hydrazinyl-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for N-(3-hydrazinyl-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for N-(3-hydrazinyl-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is NNc1cc(NC2CCCc3sccc32)cc([N+](=O)[O-])c1.
What is the InChIKey of N-(3-hydrazinyl-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is DYXGRZYGGNKUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S/c15-17-10-6-9(7-11(8-10)18(19)20)16-13-2-1-3-14-12(13)4-5-21-14/h4-8,13,16-17H,1-3,15H2.
What are the key properties of N-(3-hydrazinyl-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
N-(3-hydrazinyl-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 304.38 g/mol, XLogP of 3.43, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydrazinyl-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 80904139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).