N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-methoxy-N,4-dimethylbenzamide

C14H20N2O2S — CID 54991962

IUPACN-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-methoxy-N,4-dimethylbenzamide
SMILESCOc1cc(C(=O)N(C)CC(C)C(N)=S)ccc1C
InChIInChI=1S/C14H20N2O2S/c1-9-5-6-11(7-12(9)18-4)14(17)16(3)8-10(2)13(15)19/h5-7,10H,8H2,1-4H3,(H2,15,19)
InChIKeyBSAJNNWYIUTLPT-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.00
Rot. Bonds5

About N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-methoxy-N,4-dimethylbenzamide

N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-methoxy-N,4-dimethylbenzamide (PubChem CID 54991962) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-methoxy-N,4-dimethylbenzamide.

Molecular Properties

Compound NameN-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-methoxy-N,4-dimethylbenzamide
PubChem CID54991962
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC NameN-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-methoxy-N,4-dimethylbenzamide
SMILESCOc1cc(C(=O)N(C)CC(C)C(N)=S)ccc1C
InChIInChI=1S/C14H20N2O2S/c1-9-5-6-11(7-12(9)18-4)14(17)16(3)8-10(2)13(15)19/h5-7,10H,8H2,1-4H3,(H2,15,19)
InChIKeyBSAJNNWYIUTLPT-UHFFFAOYSA-N
XLogP2.00
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(3-amino-2-methyl-3-sulfanylidenepropyl)-N,2-dimethylpyridine-4-carboxamide
CID 106753000
methyl 3-[(4-amino-3-methoxybenzoyl)-methylamino]-2-methylpropanoate
CID 104782621
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-(3,4-dimethylphenyl)-N-methylacetamide
CID 62537312
N-(5-aminopentyl)-3-methoxy-N,4-dimethylbenzamide
CID 107206573
N-(2,2-dimethoxyethyl)-3,4-dimethoxy-N-methylbenzamide
CID 3340367
tert-butyl 2-[(3-methoxy-4-methylbenzoyl)-methylamino]acetate
CID 52842366
2-[(3-methoxy-4-methylbenzoyl)-(2-methylpropyl)amino]acetic acid
CID 62033906
N-(2-aminoethyl)-3-methoxy-4-methyl-N-propan-2-ylbenzamide
CID 61350677
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-(2-methoxyphenyl)-N-methylacetamide
CID 54992117
N-(1-amino-1-oxopropan-2-yl)-3-methoxy-N-(2-methoxyethyl)-4-methylbenzamide
CID 56781401
N-[(3-aminophenyl)methyl]-3-methoxy-N,4-dimethylbenzamide
CID 43457763
N-(2-aminopropyl)-3,4,5-trimethoxy-N-methylbenzamide
CID 63755028

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-methoxy-N,4-dimethylbenzamide?
The IUPAC name of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-methoxy-N,4-dimethylbenzamide (CID 54991962) is N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-methoxy-N,4-dimethylbenzamide.
What is the SMILES notation for N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-methoxy-N,4-dimethylbenzamide?
The canonical SMILES for N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-methoxy-N,4-dimethylbenzamide is COc1cc(C(=O)N(C)CC(C)C(N)=S)ccc1C.
What is the InChIKey of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-methoxy-N,4-dimethylbenzamide?
The InChIKey is BSAJNNWYIUTLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-9-5-6-11(7-12(9)18-4)14(17)16(3)8-10(2)13(15)19/h5-7,10H,8H2,1-4H3,(H2,15,19).
What are the key properties of N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-methoxy-N,4-dimethylbenzamide?
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-methoxy-N,4-dimethylbenzamide has a molecular weight of 280.39 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-methoxy-N,4-dimethylbenzamide is sourced from PubChem (CID 54991962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).