N-(1-amino-1-sulfanylidenepentan-2-yl)-3-methoxybenzamide

C13H18N2O2S — CID 61121299

IUPACN-(1-amino-1-sulfanylidenepentan-2-yl)-3-methoxybenzamide
SMILESCCCC(NC(=O)c1cccc(OC)c1)C(N)=S
InChIInChI=1S/C13H18N2O2S/c1-3-5-11(12(14)18)15-13(16)9-6-4-7-10(8-9)17-2/h4,6-8,11H,3,5H2,1-2H3,(H2,14,18)(H,15,16)
InChIKeyMYGUXQOZZCHPML-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.88
Rot. Bonds6

About N-(1-amino-1-sulfanylidenepentan-2-yl)-3-methoxybenzamide

N-(1-amino-1-sulfanylidenepentan-2-yl)-3-methoxybenzamide (PubChem CID 61121299) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is N-(1-amino-1-sulfanylidenepentan-2-yl)-3-methoxybenzamide.

Molecular Properties

Compound NameN-(1-amino-1-sulfanylidenepentan-2-yl)-3-methoxybenzamide
PubChem CID61121299
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC NameN-(1-amino-1-sulfanylidenepentan-2-yl)-3-methoxybenzamide
SMILESCCCC(NC(=O)c1cccc(OC)c1)C(N)=S
InChIInChI=1S/C13H18N2O2S/c1-3-5-11(12(14)18)15-13(16)9-6-4-7-10(8-9)17-2/h4,6-8,11H,3,5H2,1-2H3,(H2,14,18)(H,15,16)
InChIKeyMYGUXQOZZCHPML-UHFFFAOYSA-N
XLogP1.88
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-3,5-dimethoxybenzamide
CID 61120314
N-(1-amino-1-sulfanylidenepentan-2-yl)-3-methylsulfonylbenzamide
CID 61120898
N-(1-amino-1-hydroxyiminopentan-2-yl)-3-propan-2-yloxybenzamide
CID 76977889
N-(4-hydroxybutan-2-yl)-3-methoxybenzamide
CID 81041104
N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-methoxybenzamide
CID 61123002
N-(1-amino-1-sulfanylidenepentan-2-yl)-2,6-dichlorobenzamide
CID 61120309
N-(1-amino-1-sulfanylidenepentan-2-yl)-5-methylfuran-3-carboxamide
CID 114820691
2-[(3-methoxybenzoyl)amino]-3-sulfopropanoic acid
CID 89123775
3-[(3-methoxybenzoyl)amino]butanoic acid
CID 43092439
methyl 2-(pyridine-3-carbonylamino)pentanoate
CID 123866102
(2S)-2-[(3-methoxybenzoyl)amino]propanoic acid
CID 42254442
N-(1-amino-1-sulfanylidenepentan-2-yl)-2-methylbenzamide
CID 61120312

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-sulfanylidenepentan-2-yl)-3-methoxybenzamide?
The IUPAC name of N-(1-amino-1-sulfanylidenepentan-2-yl)-3-methoxybenzamide (CID 61121299) is N-(1-amino-1-sulfanylidenepentan-2-yl)-3-methoxybenzamide.
What is the SMILES notation for N-(1-amino-1-sulfanylidenepentan-2-yl)-3-methoxybenzamide?
The canonical SMILES for N-(1-amino-1-sulfanylidenepentan-2-yl)-3-methoxybenzamide is CCCC(NC(=O)c1cccc(OC)c1)C(N)=S.
What is the InChIKey of N-(1-amino-1-sulfanylidenepentan-2-yl)-3-methoxybenzamide?
The InChIKey is MYGUXQOZZCHPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-3-5-11(12(14)18)15-13(16)9-6-4-7-10(8-9)17-2/h4,6-8,11H,3,5H2,1-2H3,(H2,14,18)(H,15,16).
What are the key properties of N-(1-amino-1-sulfanylidenepentan-2-yl)-3-methoxybenzamide?
N-(1-amino-1-sulfanylidenepentan-2-yl)-3-methoxybenzamide has a molecular weight of 266.37 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-sulfanylidenepentan-2-yl)-3-methoxybenzamide is sourced from PubChem (CID 61121299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).