N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-4-(dimethylamino)benzamide

C14H21N3OS — CID 61120770

IUPACN-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-4-(dimethylamino)benzamide
SMILESCCC(C)(NC(=O)c1ccc(N(C)C)cc1)C(N)=S
InChIInChI=1S/C14H21N3OS/c1-5-14(2,13(15)19)16-12(18)10-6-8-11(9-7-10)17(3)4/h6-9H,5H2,1-4H3,(H2,15,19)(H,16,18)
InChIKeyFOMZUXWCULNZKY-UHFFFAOYSA-N
MW279.41 g/mol
LogP1.94
Rot. Bonds5

About N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-4-(dimethylamino)benzamide

N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-4-(dimethylamino)benzamide (PubChem CID 61120770) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-4-(dimethylamino)benzamide.

Molecular Properties

Compound NameN-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-4-(dimethylamino)benzamide
PubChem CID61120770
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC NameN-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-4-(dimethylamino)benzamide
SMILESCCC(C)(NC(=O)c1ccc(N(C)C)cc1)C(N)=S
InChIInChI=1S/C14H21N3OS/c1-5-14(2,13(15)19)16-12(18)10-6-8-11(9-7-10)17(3)4/h6-9H,5H2,1-4H3,(H2,15,19)(H,16,18)
InChIKeyFOMZUXWCULNZKY-UHFFFAOYSA-N
XLogP1.94
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 51.94
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-2-methyl-1-sulfanylidenebutan-2-yl)-4-ethoxybenzamide
CID 61118814
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-fluoro-4-methoxybenzamide
CID 62919550
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-methylthiophene-2-carboxamide
CID 61118833
N-(2-amino-2-ethylbutyl)-4-(dimethylamino)benzamide
CID 115305742
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-methoxythiophene-2-carboxamide
CID 81122517
N-(3-carbamothioylpentan-3-yl)-4-methylbenzamide
CID 61121189
4-[[4-(dimethylamino)benzoyl]amino]-4-methylpentanoic acid
CID 62044369
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-2-hydroxy-5-methylbenzamide
CID 61119206
N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-4-hydroxybenzamide
CID 61126113
N-(3-carbamothioylpentan-3-yl)-4-iodobenzamide
CID 61119230
4-N-tert-butyl-1-N-[4-(dimethylamino)phenyl]benzene-1,4-dicarboxamide
CID 109048526
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 114908469

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-4-(dimethylamino)benzamide?
The IUPAC name of N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-4-(dimethylamino)benzamide (CID 61120770) is N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-4-(dimethylamino)benzamide.
What is the SMILES notation for N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-4-(dimethylamino)benzamide?
The canonical SMILES for N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-4-(dimethylamino)benzamide is CCC(C)(NC(=O)c1ccc(N(C)C)cc1)C(N)=S.
What is the InChIKey of N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-4-(dimethylamino)benzamide?
The InChIKey is FOMZUXWCULNZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3OS/c1-5-14(2,13(15)19)16-12(18)10-6-8-11(9-7-10)17(3)4/h6-9H,5H2,1-4H3,(H2,15,19)(H,16,18).
What are the key properties of N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-4-(dimethylamino)benzamide?
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-4-(dimethylamino)benzamide has a molecular weight of 279.41 g/mol, XLogP of 1.94, 5 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-sulfanylidenebutan-2-yl)-4-(dimethylamino)benzamide is sourced from PubChem (CID 61120770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).