N-(1-amino-1-sulfanylidenepentan-2-yl)-5-chloro-2-methylbenzamide

C13H17ClN2OS — CID 82883979

IUPACN-(1-amino-1-sulfanylidenepentan-2-yl)-5-chloro-2-methylbenzamide
SMILESCCCC(NC(=O)c1cc(Cl)ccc1C)C(N)=S
InChIInChI=1S/C13H17ClN2OS/c1-3-4-11(12(15)18)16-13(17)10-7-9(14)6-5-8(10)2/h5-7,11H,3-4H2,1-2H3,(H2,15,18)(H,16,17)
InChIKeyJPLLXWWRAWSFPN-UHFFFAOYSA-N
MW284.81 g/mol
LogP2.83
Rot. Bonds5

About N-(1-amino-1-sulfanylidenepentan-2-yl)-5-chloro-2-methylbenzamide

N-(1-amino-1-sulfanylidenepentan-2-yl)-5-chloro-2-methylbenzamide (PubChem CID 82883979) 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)-5-chloro-2-methylbenzamide.

Molecular Properties

Compound NameN-(1-amino-1-sulfanylidenepentan-2-yl)-5-chloro-2-methylbenzamide
PubChem CID82883979
Molecular FormulaC13H17ClN2OS
Molecular Weight284.81 g/mol
Exact Mass284.08
IUPAC NameN-(1-amino-1-sulfanylidenepentan-2-yl)-5-chloro-2-methylbenzamide
SMILESCCCC(NC(=O)c1cc(Cl)ccc1C)C(N)=S
InChIInChI=1S/C13H17ClN2OS/c1-3-4-11(12(15)18)16-13(17)10-7-9(14)6-5-8(10)2/h5-7,11H,3-4H2,1-2H3,(H2,15,18)(H,16,17)
InChIKeyJPLLXWWRAWSFPN-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)-5-chloro-2-fluorobenzamide
CID 61120893
N-(1-amino-1-sulfanylidenepentan-2-yl)-2-methylbenzamide
CID 61120312
N-(1-amino-1-sulfanylidenepentan-2-yl)-2-chloro-4-methylbenzamide
CID 106861270
N-(1-amino-1-sulfanylidenepentan-2-yl)-2-chlorofuran-3-carboxamide
CID 106684884
N-(1-amino-1-sulfanylidenepentan-2-yl)-2-hydroxy-5-methylbenzamide
CID 61121293
(2R)-2-[(4-chloro-2-methylbenzoyl)amino]pentanoic acid
CID 114027907
N-(1-amino-1-sulfanylidenepentan-2-yl)-2,6-dichlorobenzamide
CID 61120309
(2R)-2-[(5-chloro-2-methylbenzoyl)amino]-4-hydroxybutanoic acid
CID 107822930
2-[(5-chloro-2-fluorobenzoyl)amino]pentanoic acid
CID 43630351
(2R)-2-[(2-bromo-5-chlorobenzoyl)amino]pentanoic acid
CID 99851723
5-chloro-N-(4-hydroxybutan-2-yl)-2-methylbenzamide
CID 115532903
N-(1-amino-1-sulfanylidenebutan-2-yl)-2,6-difluoro-3-methylbenzamide
CID 82814814

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-sulfanylidenepentan-2-yl)-5-chloro-2-methylbenzamide?
The IUPAC name of N-(1-amino-1-sulfanylidenepentan-2-yl)-5-chloro-2-methylbenzamide (CID 82883979) is N-(1-amino-1-sulfanylidenepentan-2-yl)-5-chloro-2-methylbenzamide.
What is the SMILES notation for N-(1-amino-1-sulfanylidenepentan-2-yl)-5-chloro-2-methylbenzamide?
The canonical SMILES for N-(1-amino-1-sulfanylidenepentan-2-yl)-5-chloro-2-methylbenzamide is CCCC(NC(=O)c1cc(Cl)ccc1C)C(N)=S.
What is the InChIKey of N-(1-amino-1-sulfanylidenepentan-2-yl)-5-chloro-2-methylbenzamide?
The InChIKey is JPLLXWWRAWSFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2OS/c1-3-4-11(12(15)18)16-13(17)10-7-9(14)6-5-8(10)2/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)-5-chloro-2-methylbenzamide?
N-(1-amino-1-sulfanylidenepentan-2-yl)-5-chloro-2-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)-5-chloro-2-methylbenzamide is sourced from PubChem (CID 82883979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).