N-(1-amino-1-sulfanylidenepentan-2-yl)-2-chloro-4-methylbenzamide

C13H17ClN2OS — CID 106861270

IUPACN-(1-amino-1-sulfanylidenepentan-2-yl)-2-chloro-4-methylbenzamide
SMILESCCCC(NC(=O)c1ccc(C)cc1Cl)C(N)=S
InChIInChI=1S/C13H17ClN2OS/c1-3-4-11(12(15)18)16-13(17)9-6-5-8(2)7-10(9)14/h5-7,11H,3-4H2,1-2H3,(H2,15,18)(H,16,17)
InChIKeyPEQUNUTZKCHFSO-UHFFFAOYSA-N
MW284.81 g/mol
LogP2.83
Rot. Bonds5

About N-(1-amino-1-sulfanylidenepentan-2-yl)-2-chloro-4-methylbenzamide

N-(1-amino-1-sulfanylidenepentan-2-yl)-2-chloro-4-methylbenzamide (PubChem CID 106861270) has the molecular formula C13H17ClN2OS and a molecular weight of 284.81 g/mol. Its IUPAC name is N-(1-amino-1-sulfanylidenepentan-2-yl)-2-chloro-4-methylbenzamide.

Molecular Properties

Compound NameN-(1-amino-1-sulfanylidenepentan-2-yl)-2-chloro-4-methylbenzamide
PubChem CID106861270
Molecular FormulaC13H17ClN2OS
Molecular Weight284.81 g/mol
Exact Mass284.08
IUPAC NameN-(1-amino-1-sulfanylidenepentan-2-yl)-2-chloro-4-methylbenzamide
SMILESCCCC(NC(=O)c1ccc(C)cc1Cl)C(N)=S
InChIInChI=1S/C13H17ClN2OS/c1-3-4-11(12(15)18)16-13(17)9-6-5-8(2)7-10(9)14/h5-7,11H,3-4H2,1-2H3,(H2,15,18)(H,16,17)
InChIKeyPEQUNUTZKCHFSO-UHFFFAOYSA-N
XLogP2.83
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.81
LogP ≤ 52.83
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)-2-hydroxy-5-methylbenzamide
CID 61121293
N-(1-amino-1-sulfanylidenepentan-2-yl)-5-chloro-2-methylbenzamide
CID 82883979
N-(1-amino-1-sulfanylidenepentan-2-yl)-5-chloro-2-fluorobenzamide
CID 61120893
(2S)-2-[(2-chloro-4-methylbenzoyl)amino]hexanoic acid
CID 107144325
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-4-methylbenzamide
CID 106861296
N-(1-amino-1-sulfanylidenepentan-2-yl)-2-methylbenzamide
CID 61120312
N-(1-amino-1-sulfanylidenepentan-2-yl)-2,6-dichlorobenzamide
CID 61120309
N-(1-amino-1-sulfanylidenebutan-2-yl)-2,4-dimethylbenzamide
CID 61120496
N-(1-amino-1-sulfanylidenepentan-2-yl)-2-chlorofuran-3-carboxamide
CID 106684884
2-chloro-N-(4-chlorobutan-2-yl)-4-methylbenzamide
CID 106863994
2-chloro-N-(1-hydroxypentan-3-yl)-4-methylbenzamide
CID 106509851
2-chloro-N-(1-chloro-3-methylbutan-2-yl)-4-methylbenzamide
CID 106863924

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-sulfanylidenepentan-2-yl)-2-chloro-4-methylbenzamide?
The IUPAC name of N-(1-amino-1-sulfanylidenepentan-2-yl)-2-chloro-4-methylbenzamide (CID 106861270) is N-(1-amino-1-sulfanylidenepentan-2-yl)-2-chloro-4-methylbenzamide.
What is the SMILES notation for N-(1-amino-1-sulfanylidenepentan-2-yl)-2-chloro-4-methylbenzamide?
The canonical SMILES for N-(1-amino-1-sulfanylidenepentan-2-yl)-2-chloro-4-methylbenzamide is CCCC(NC(=O)c1ccc(C)cc1Cl)C(N)=S.
What is the InChIKey of N-(1-amino-1-sulfanylidenepentan-2-yl)-2-chloro-4-methylbenzamide?
The InChIKey is PEQUNUTZKCHFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2OS/c1-3-4-11(12(15)18)16-13(17)9-6-5-8(2)7-10(9)14/h5-7,11H,3-4H2,1-2H3,(H2,15,18)(H,16,17).
What are the key properties of N-(1-amino-1-sulfanylidenepentan-2-yl)-2-chloro-4-methylbenzamide?
N-(1-amino-1-sulfanylidenepentan-2-yl)-2-chloro-4-methylbenzamide has a molecular weight of 284.81 g/mol, XLogP of 2.83, 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-chloro-4-methylbenzamide is sourced from PubChem (CID 106861270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).