N-(1-amino-1-sulfanylidenepentan-2-yl)-2-methylbenzamide

C13H18N2OS — CID 61120312

IUPACN-(1-amino-1-sulfanylidenepentan-2-yl)-2-methylbenzamide
SMILESCCCC(NC(=O)c1ccccc1C)C(N)=S
InChIInChI=1S/C13H18N2OS/c1-3-6-11(12(14)17)15-13(16)10-8-5-4-7-9(10)2/h4-5,7-8,11H,3,6H2,1-2H3,(H2,14,17)(H,15,16)
InChIKeyQLIGBOMFEOVXFE-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.18
Rot. Bonds5

About N-(1-amino-1-sulfanylidenepentan-2-yl)-2-methylbenzamide

N-(1-amino-1-sulfanylidenepentan-2-yl)-2-methylbenzamide (PubChem CID 61120312) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is N-(1-amino-1-sulfanylidenepentan-2-yl)-2-methylbenzamide.

Molecular Properties

Compound NameN-(1-amino-1-sulfanylidenepentan-2-yl)-2-methylbenzamide
PubChem CID61120312
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC NameN-(1-amino-1-sulfanylidenepentan-2-yl)-2-methylbenzamide
SMILESCCCC(NC(=O)c1ccccc1C)C(N)=S
InChIInChI=1S/C13H18N2OS/c1-3-6-11(12(14)17)15-13(16)10-8-5-4-7-9(10)2/h4-5,7-8,11H,3,6H2,1-2H3,(H2,14,17)(H,15,16)
InChIKeyQLIGBOMFEOVXFE-UHFFFAOYSA-N
XLogP2.18
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(1-amino-1-sulfanylidenepentan-2-yl)-5-chloro-2-methylbenzamide
CID 82883979
N-(1-amino-1-sulfanylidenepentan-2-yl)-2-hydroxy-5-methylbenzamide
CID 61121293
N-(1-amino-1-sulfanylidenepentan-2-yl)-2-chloro-4-methylbenzamide
CID 106861270
N-(1-amino-1-sulfanylidenepentan-2-yl)-2,6-dichlorobenzamide
CID 61120309
N-(1-amino-1-sulfanylidenepentan-2-yl)-5-chloro-2-fluorobenzamide
CID 61120893
N-(1-amino-1-sulfanylidenepentan-2-yl)-2-chlorofuran-3-carboxamide
CID 106684884
N-(1-amino-1-sulfanylidenebutan-2-yl)-2,4-dimethylbenzamide
CID 61120496
N-(1-amino-1-sulfanylidenebutan-2-yl)-3-hydroxy-2-methylbenzamide
CID 82829704
methyl 2-[(2-chloro-3-methylbenzoyl)amino]pentanoate
CID 176962244
ethyl 3-(4-methoxyphenyl)-2-[(2-methylbenzoyl)amino]propanoate
CID 142971104
(2S)-2-[(2-methylbenzoyl)amino]butanedioic acid
CID 15342112
N-heptadecan-9-yl-2-methylbenzamide
CID 3929540

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-sulfanylidenepentan-2-yl)-2-methylbenzamide?
The IUPAC name of N-(1-amino-1-sulfanylidenepentan-2-yl)-2-methylbenzamide (CID 61120312) is N-(1-amino-1-sulfanylidenepentan-2-yl)-2-methylbenzamide.
What is the SMILES notation for N-(1-amino-1-sulfanylidenepentan-2-yl)-2-methylbenzamide?
The canonical SMILES for N-(1-amino-1-sulfanylidenepentan-2-yl)-2-methylbenzamide is CCCC(NC(=O)c1ccccc1C)C(N)=S.
What is the InChIKey of N-(1-amino-1-sulfanylidenepentan-2-yl)-2-methylbenzamide?
The InChIKey is QLIGBOMFEOVXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-3-6-11(12(14)17)15-13(16)10-8-5-4-7-9(10)2/h4-5,7-8,11H,3,6H2,1-2H3,(H2,14,17)(H,15,16).
What are the key properties of N-(1-amino-1-sulfanylidenepentan-2-yl)-2-methylbenzamide?
N-(1-amino-1-sulfanylidenepentan-2-yl)-2-methylbenzamide has a molecular weight of 250.37 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-sulfanylidenepentan-2-yl)-2-methylbenzamide is sourced from PubChem (CID 61120312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).