1-(2-nitrophenyl)sulfanyl-N-propylpropan-2-amine

C12H18N2O2S — CID 64610735

IUPAC1-(2-nitrophenyl)sulfanyl-N-propylpropan-2-amine
SMILESCCCNC(C)CSc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O2S/c1-3-8-13-10(2)9-17-12-7-5-4-6-11(12)14(15)16/h4-7,10,13H,3,8-9H2,1-2H3
InChIKeyLYVUVJCYWFOEST-UHFFFAOYSA-N
MW254.35 g/mol
LogP3.08
Rot. Bonds7

About 1-(2-nitrophenyl)sulfanyl-N-propylpropan-2-amine

1-(2-nitrophenyl)sulfanyl-N-propylpropan-2-amine (PubChem CID 64610735) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 1-(2-nitrophenyl)sulfanyl-N-propylpropan-2-amine.

Molecular Properties

Compound Name1-(2-nitrophenyl)sulfanyl-N-propylpropan-2-amine
PubChem CID64610735
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name1-(2-nitrophenyl)sulfanyl-N-propylpropan-2-amine
SMILESCCCNC(C)CSc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O2S/c1-3-8-13-10(2)9-17-12-7-5-4-6-11(12)14(15)16/h4-7,10,13H,3,8-9H2,1-2H3
InChIKeyLYVUVJCYWFOEST-UHFFFAOYSA-N
XLogP3.08
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(2-nitrophenyl)sulfanyl-N-propylpropan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,3-dimethyl-1-(2-nitrophenyl)sulfanyl-N-propylbutan-2-amine
CID 64610553
3-(2-nitrophenyl)sulfanyl-N-propylbutan-2-amine
CID 64612361
N-ethyl-3,3-dimethyl-1-(2-nitrophenyl)sulfanylbutan-2-amine
CID 64611977
1-butylsulfanyl-2-nitrobenzene
CID 12646349
ethane;(3R)-3-methyl-4-(2-nitrophenyl)sulfanylbutan-2-one
CID 91585460
N-methyl-4-(2-nitrophenyl)sulfanylbutan-2-amine
CID 64610742
3-(2-nitrophenyl)sulfanyl-N-propylheptan-4-amine
CID 64612360
5-[(2-nitrophenyl)sulfanylmethyl]-N-propylpyrazin-2-amine
CID 103059897
3,3-dimethyl-1-(2-nitrophenyl)sulfanylbutan-2-amine
CID 64609514
3-(2-nitrophenyl)-N-propylpentan-2-amine
CID 63200441
5-(2-nitrophenyl)sulfinyl-N-propylpentan-2-amine
CID 64650795
1-chloro-3-(2-nitrophenyl)sulfanylpropan-2-ol
CID 112560951

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitrophenyl)sulfanyl-N-propylpropan-2-amine?
The IUPAC name of 1-(2-nitrophenyl)sulfanyl-N-propylpropan-2-amine (CID 64610735) is 1-(2-nitrophenyl)sulfanyl-N-propylpropan-2-amine.
What is the SMILES notation for 1-(2-nitrophenyl)sulfanyl-N-propylpropan-2-amine?
The canonical SMILES for 1-(2-nitrophenyl)sulfanyl-N-propylpropan-2-amine is CCCNC(C)CSc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-(2-nitrophenyl)sulfanyl-N-propylpropan-2-amine?
The InChIKey is LYVUVJCYWFOEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-3-8-13-10(2)9-17-12-7-5-4-6-11(12)14(15)16/h4-7,10,13H,3,8-9H2,1-2H3.
What are the key properties of 1-(2-nitrophenyl)sulfanyl-N-propylpropan-2-amine?
1-(2-nitrophenyl)sulfanyl-N-propylpropan-2-amine has a molecular weight of 254.35 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitrophenyl)sulfanyl-N-propylpropan-2-amine is sourced from PubChem (CID 64610735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).