N-(1-amino-1-sulfanylidenepentan-2-yl)-3,5-dimethoxybenzamide

C14H20N2O3S — CID 61120314

IUPACN-(1-amino-1-sulfanylidenepentan-2-yl)-3,5-dimethoxybenzamide
SMILESCCCC(NC(=O)c1cc(OC)cc(OC)c1)C(N)=S
InChIInChI=1S/C14H20N2O3S/c1-4-5-12(13(15)20)16-14(17)9-6-10(18-2)8-11(7-9)19-3/h6-8,12H,4-5H2,1-3H3,(H2,15,20)(H,16,17)
InChIKeyKBOQFUXXPQMHBS-UHFFFAOYSA-N
MW296.39 g/mol
LogP1.89
Rot. Bonds7

About N-(1-amino-1-sulfanylidenepentan-2-yl)-3,5-dimethoxybenzamide

N-(1-amino-1-sulfanylidenepentan-2-yl)-3,5-dimethoxybenzamide (PubChem CID 61120314) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is N-(1-amino-1-sulfanylidenepentan-2-yl)-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-(1-amino-1-sulfanylidenepentan-2-yl)-3,5-dimethoxybenzamide
PubChem CID61120314
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC NameN-(1-amino-1-sulfanylidenepentan-2-yl)-3,5-dimethoxybenzamide
SMILESCCCC(NC(=O)c1cc(OC)cc(OC)c1)C(N)=S
InChIInChI=1S/C14H20N2O3S/c1-4-5-12(13(15)20)16-14(17)9-6-10(18-2)8-11(7-9)19-3/h6-8,12H,4-5H2,1-3H3,(H2,15,20)(H,16,17)
InChIKeyKBOQFUXXPQMHBS-UHFFFAOYSA-N
XLogP1.89
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methoxybenzamide
CID 61121299
N-(1-amino-1-sulfanylidenepentan-2-yl)-5-methylfuran-3-carboxamide
CID 114820691
diethyl 2-[(3,5-dimethoxybenzoyl)amino]propanedioate
CID 33240158
(2S)-2-[(3,5-dimethoxybenzoyl)amino]butanoic acid
CID 42255068
N-(1-amino-1-sulfanylidenebutan-2-yl)-3,4,5-trimethoxybenzamide
CID 61119501
N-(2-aminopentyl)-3,5-dimethoxybenzamide
CID 115737673
N-(1-amino-1-sulfanylidenepentan-2-yl)-3-methylsulfonylbenzamide
CID 61120898
methyl 2-[(4-amino-3,5-dimethylbenzoyl)amino]pentanoate
CID 20624112
3-amino-N-hexan-2-yl-5-methoxybenzamide
CID 81090278
N-(1-amino-1-sulfanylidenepentan-2-yl)-2,6-dichlorobenzamide
CID 61120309
N-(1-amino-1-sulfanylidenepentan-2-yl)-2-methylbenzamide
CID 61120312
2-[(3,5-dimethoxy-4-methylbenzoyl)amino]pentanoic acid
CID 43630471

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-sulfanylidenepentan-2-yl)-3,5-dimethoxybenzamide?
The IUPAC name of N-(1-amino-1-sulfanylidenepentan-2-yl)-3,5-dimethoxybenzamide (CID 61120314) is N-(1-amino-1-sulfanylidenepentan-2-yl)-3,5-dimethoxybenzamide.
What is the SMILES notation for N-(1-amino-1-sulfanylidenepentan-2-yl)-3,5-dimethoxybenzamide?
The canonical SMILES for N-(1-amino-1-sulfanylidenepentan-2-yl)-3,5-dimethoxybenzamide is CCCC(NC(=O)c1cc(OC)cc(OC)c1)C(N)=S.
What is the InChIKey of N-(1-amino-1-sulfanylidenepentan-2-yl)-3,5-dimethoxybenzamide?
The InChIKey is KBOQFUXXPQMHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-4-5-12(13(15)20)16-14(17)9-6-10(18-2)8-11(7-9)19-3/h6-8,12H,4-5H2,1-3H3,(H2,15,20)(H,16,17).
What are the key properties of N-(1-amino-1-sulfanylidenepentan-2-yl)-3,5-dimethoxybenzamide?
N-(1-amino-1-sulfanylidenepentan-2-yl)-3,5-dimethoxybenzamide has a molecular weight of 296.39 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-sulfanylidenepentan-2-yl)-3,5-dimethoxybenzamide is sourced from PubChem (CID 61120314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).