CID 91575081

C16H19N2OS+ — CID 91575081

IUPAC—
SMILES[CH2+]c1ccc(CCNC(=O)C(NC)c2cccs2)cc1
InChIInChI=1S/C16H18N2OS/c1-12-5-7-13(8-6-12)9-10-18-16(19)15(17-2)14-4-3-11-20-14/h3-8,11,15,17H,1,9-10H2,2H3/p+1
InChIKeyBNCYNLKJPRJZQW-UHFFFAOYSA-O
MW287.41 g/mol
LogP2.55
Rot. Bonds6

About CID 91575081

CID 91575081 (PubChem CID 91575081) has the molecular formula C16H19N2OS+ and a molecular weight of 287.41 g/mol.

Molecular Properties

Compound NameCID 91575081
PubChem CID91575081
Molecular FormulaC16H19N2OS+
Molecular Weight287.41 g/mol
Exact Mass287.12
IUPAC Name—
SMILES[CH2+]c1ccc(CCNC(=O)C(NC)c2cccs2)cc1
InChIInChI=1S/C16H18N2OS/c1-12-5-7-13(8-6-12)9-10-18-16(19)15(17-2)14-4-3-11-20-14/h3-8,11,15,17H,1,9-10H2,2H3/p+1
InChIKeyBNCYNLKJPRJZQW-UHFFFAOYSA-O
XLogP2.55
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

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2-(2-pyridin-4-ylethylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 115285271
2-amino-N-(2-pyridin-3-ylethyl)-2-thiophen-2-ylacetamide
CID 113279110
N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-4-oxo-2-thiophen-2-ylbutanamide
CID 59626605
N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]-N-phenylprop-2-ynamide
CID 174251114
3-[2-[(2-amino-2-thiophen-2-ylacetyl)amino]ethyl]benzoic acid
CID 115287296
methyl (3S)-3-[2-(4-fluorophenyl)ethylcarbamoylamino]-3-thiophen-2-ylpropanoate
CID 36505907
(2R)-2-[(4-chlorophenyl)methylsulfanyl]-N-(2-thiophen-2-ylethyl)propanamide
CID 8552521
1-[2-(4-fluorophenyl)ethyl]-3-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]urea
CID 47022400
N-[2-(4-hydroxyphenyl)ethyl]-2,3-dimethylbutanamide
CID 20759703
(3R)-N-(2-phenylethyl)-3-pyrrol-1-yl-3-thiophen-2-ylpropanamide
CID 92708926
(2S)-2-amino-4-phenyl-N-(2-thiophen-2-ylethyl)butanamide
CID 104983787

Frequently Asked Questions

What is the IUPAC name of CID 91575081?
The IUPAC name of CID 91575081 (CID 91575081) is not available.
What is the SMILES notation for CID 91575081?
The canonical SMILES for CID 91575081 is [CH2+]c1ccc(CCNC(=O)C(NC)c2cccs2)cc1.
What is the InChIKey of CID 91575081?
The InChIKey is BNCYNLKJPRJZQW-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H18N2OS/c1-12-5-7-13(8-6-12)9-10-18-16(19)15(17-2)14-4-3-11-20-14/h3-8,11,15,17H,1,9-10H2,2H3/p+1.
What are the key properties of CID 91575081?
CID 91575081 has a molecular weight of 287.41 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91575081 is sourced from PubChem (CID 91575081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).