N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-3-methoxybenzamide

C12H16N2O2S — CID 61120038

IUPACN-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NC(C)(C)C(N)=S)c1
InChIInChI=1S/C12H16N2O2S/c1-12(2,11(13)17)14-10(15)8-5-4-6-9(7-8)16-3/h4-7H,1-3H3,(H2,13,17)(H,14,15)
InChIKeyASXZZZKVNNBBGS-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.49
Rot. Bonds4

About N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-3-methoxybenzamide

N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-3-methoxybenzamide (PubChem CID 61120038) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-3-methoxybenzamide.

Molecular Properties

Compound NameN-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-3-methoxybenzamide
PubChem CID61120038
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC NameN-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NC(C)(C)C(N)=S)c1
InChIInChI=1S/C12H16N2O2S/c1-12(2,11(13)17)14-10(15)8-5-4-6-9(7-8)16-3/h4-7H,1-3H3,(H2,13,17)(H,14,15)
InChIKeyASXZZZKVNNBBGS-UHFFFAOYSA-N
XLogP1.49
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.49
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

3-methoxy-N-(2-methylbutan-2-yl)benzamide
CID 5204623
N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-4-fluoro-3-methoxybenzamide
CID 81284104
N-[(2R)-2-cyano-3-methylbutan-2-yl]-3-methoxybenzamide
CID 39963760
N-(1-amino-2,3-dimethyl-1-oxobutan-2-yl)-4-(3-methoxybenzoyl)benzamide
CID 166198718
N-(3-carbamothioylpentan-3-yl)-3-propan-2-yloxybenzamide
CID 62920330
2-(3-methoxyphenyl)-2-oxoacetamide
CID 116924501
N-(1-amino-1-sulfanylidenepentan-2-yl)-3-methoxybenzamide
CID 61121299
N-tert-butyl-3-carbamothioylbenzamide
CID 24700887
N'-(4-aminobenzoyl)-3-methoxybenzohydrazide
CID 684303
(2S)-2-[(3-methoxybenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61144488
N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-2-methoxy-5-methylbenzamide
CID 62504212
N-[(4-aminophenyl)carbamothioyl]-3-methoxybenzamide
CID 87563448

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-3-methoxybenzamide?
The IUPAC name of N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-3-methoxybenzamide (CID 61120038) is N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-3-methoxybenzamide.
What is the SMILES notation for N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-3-methoxybenzamide?
The canonical SMILES for N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-3-methoxybenzamide is COc1cccc(C(=O)NC(C)(C)C(N)=S)c1.
What is the InChIKey of N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-3-methoxybenzamide?
The InChIKey is ASXZZZKVNNBBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-12(2,11(13)17)14-10(15)8-5-4-6-9(7-8)16-3/h4-7H,1-3H3,(H2,13,17)(H,14,15).
What are the key properties of N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-3-methoxybenzamide?
N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-3-methoxybenzamide has a molecular weight of 252.34 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-3-methoxybenzamide is sourced from PubChem (CID 61120038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).