N-[(3S)-3-hydroxy-3-thiophen-2-ylpropyl]-N-methylnitrous amide

C8H12N2O2S — CID 169444537

IUPACN-[(3S)-3-hydroxy-3-thiophen-2-ylpropyl]-N-methylnitrous amide
SMILESCN(CC[C@H](O)c1cccs1)N=O
InChIInChI=1S/C8H12N2O2S/c1-10(9-12)5-4-7(11)8-3-2-6-13-8/h2-3,6-7,11H,4-5H2,1H3/t7-/m0/s1
InChIKeyONOOECWYKKRSAD-ZETCQYMHSA-N
MW200.26 g/mol
LogP1.78
Rot. Bonds5

About N-[(3S)-3-hydroxy-3-thiophen-2-ylpropyl]-N-methylnitrous amide

N-[(3S)-3-hydroxy-3-thiophen-2-ylpropyl]-N-methylnitrous amide (PubChem CID 169444537) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is N-[(3S)-3-hydroxy-3-thiophen-2-ylpropyl]-N-methylnitrous amide.

Molecular Properties

Compound NameN-[(3S)-3-hydroxy-3-thiophen-2-ylpropyl]-N-methylnitrous amide
PubChem CID169444537
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC NameN-[(3S)-3-hydroxy-3-thiophen-2-ylpropyl]-N-methylnitrous amide
SMILESCN(CC[C@H](O)c1cccs1)N=O
InChIInChI=1S/C8H12N2O2S/c1-10(9-12)5-4-7(11)8-3-2-6-13-8/h2-3,6-7,11H,4-5H2,1H3/t7-/m0/s1
InChIKeyONOOECWYKKRSAD-ZETCQYMHSA-N
XLogP1.78
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(3S)-3-hydroxy-3-thiophen-2-ylpropyl]-N-methylnitrous amide 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

(1R)-3-[benzyl(methyl)amino]-1-thiophen-2-ylpropan-1-ol
CID 69048767
3-[benzyl(methyl)amino]-1-thiophen-2-ylpropan-1-ol
CID 42867669
N-(3-hydroxy-3-thiophen-2-ylpropyl)-N-methylbutanamide
CID 23069586
N-methyl-N-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]nitrous amide
CID 169490797
3-[methyl(propa-1,2-dienyl)amino]-1-thiophen-2-ylpropan-1-ol
CID 91255873
(3R)-3-hydroxy-N,N-dimethyl-3-thiophen-2-ylpropanamide
CID 141411439
3-[butyl(ethyl)amino]-1-thiophen-2-ylpropan-1-ol
CID 82074207
2,2,2-trichloroethyl N-[(3S)-3-hydroxy-3-thiophen-2-ylpropyl]-N-methylcarbamate
CID 91317945
N-(2-hydroxy-2-thiophen-2-ylethyl)-N-methylacetamide
CID 110663586
N-(2-hydroxy-2-thiophen-2-ylethyl)-N-methylbutanamide
CID 110663588
N-(2-hydroxy-2-thiophen-2-ylethyl)-N-methylbenzenesulfonamide
CID 110663687
3-ethylsulfanyl-1-thiophen-2-ylpropan-1-ol
CID 116504809

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-hydroxy-3-thiophen-2-ylpropyl]-N-methylnitrous amide?
The IUPAC name of N-[(3S)-3-hydroxy-3-thiophen-2-ylpropyl]-N-methylnitrous amide (CID 169444537) is N-[(3S)-3-hydroxy-3-thiophen-2-ylpropyl]-N-methylnitrous amide.
What is the SMILES notation for N-[(3S)-3-hydroxy-3-thiophen-2-ylpropyl]-N-methylnitrous amide?
The canonical SMILES for N-[(3S)-3-hydroxy-3-thiophen-2-ylpropyl]-N-methylnitrous amide is CN(CC[C@H](O)c1cccs1)N=O.
What is the InChIKey of N-[(3S)-3-hydroxy-3-thiophen-2-ylpropyl]-N-methylnitrous amide?
The InChIKey is ONOOECWYKKRSAD-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H12N2O2S/c1-10(9-12)5-4-7(11)8-3-2-6-13-8/h2-3,6-7,11H,4-5H2,1H3/t7-/m0/s1.
What are the key properties of N-[(3S)-3-hydroxy-3-thiophen-2-ylpropyl]-N-methylnitrous amide?
N-[(3S)-3-hydroxy-3-thiophen-2-ylpropyl]-N-methylnitrous amide has a molecular weight of 200.26 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-hydroxy-3-thiophen-2-ylpropyl]-N-methylnitrous amide is sourced from PubChem (CID 169444537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).