N-(1-amino-1-sulfanylidenepropan-2-yl)-4-tert-butylbenzamide

C14H20N2OS — CID 61121057

IUPACN-(1-amino-1-sulfanylidenepropan-2-yl)-4-tert-butylbenzamide
SMILESCC(NC(=O)c1ccc(C(C)(C)C)cc1)C(N)=S
InChIInChI=1S/C14H20N2OS/c1-9(12(15)18)16-13(17)10-5-7-11(8-6-10)14(2,3)4/h5-9H,1-4H3,(H2,15,18)(H,16,17)
InChIKeyKYJMPHYTAAFPLD-UHFFFAOYSA-N
MW264.39 g/mol
LogP2.39
Rot. Bonds3

About N-(1-amino-1-sulfanylidenepropan-2-yl)-4-tert-butylbenzamide

N-(1-amino-1-sulfanylidenepropan-2-yl)-4-tert-butylbenzamide (PubChem CID 61121057) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is N-(1-amino-1-sulfanylidenepropan-2-yl)-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-(1-amino-1-sulfanylidenepropan-2-yl)-4-tert-butylbenzamide
PubChem CID61121057
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC NameN-(1-amino-1-sulfanylidenepropan-2-yl)-4-tert-butylbenzamide
SMILESCC(NC(=O)c1ccc(C(C)(C)C)cc1)C(N)=S
InChIInChI=1S/C14H20N2OS/c1-9(12(15)18)16-13(17)10-5-7-11(8-6-10)14(2,3)4/h5-9H,1-4H3,(H2,15,18)(H,16,17)
InChIKeyKYJMPHYTAAFPLD-UHFFFAOYSA-N
XLogP2.39
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(1-amino-1-sulfanylidenepropan-2-yl)-4-(trifluoromethyl)benzamide
CID 61121266
N-(1-amino-1-sulfanylidenepropan-2-yl)-4-(trifluoromethoxy)benzamide
CID 116628724
4-tert-butyl-N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]benzamide
CID 8750199
methyl 2-[[4-(trifluoromethyl)benzoyl]amino]propanoate
CID 59786000
3-[(4-tert-butylbenzoyl)amino]butanoic acid
CID 18370033
2-[[4-(1-carboxyethylcarbamoyl)benzoyl]amino]propanoic acid
CID 4130949
(2R)-2-[[4-[[(1R)-1-carboxyethyl]carbamoyl]benzoyl]amino]propanoic acid
CID 40571784
4-tert-butyl-N-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]benzamide
CID 2392296
[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
CID 30798104
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
CID 8949811
methyl 2-[(4-methylbenzoyl)amino]propanoate
CID 531439
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl]carbamic acid
CID 141043389

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-sulfanylidenepropan-2-yl)-4-tert-butylbenzamide?
The IUPAC name of N-(1-amino-1-sulfanylidenepropan-2-yl)-4-tert-butylbenzamide (CID 61121057) is N-(1-amino-1-sulfanylidenepropan-2-yl)-4-tert-butylbenzamide.
What is the SMILES notation for N-(1-amino-1-sulfanylidenepropan-2-yl)-4-tert-butylbenzamide?
The canonical SMILES for N-(1-amino-1-sulfanylidenepropan-2-yl)-4-tert-butylbenzamide is CC(NC(=O)c1ccc(C(C)(C)C)cc1)C(N)=S.
What is the InChIKey of N-(1-amino-1-sulfanylidenepropan-2-yl)-4-tert-butylbenzamide?
The InChIKey is KYJMPHYTAAFPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-9(12(15)18)16-13(17)10-5-7-11(8-6-10)14(2,3)4/h5-9H,1-4H3,(H2,15,18)(H,16,17).
What are the key properties of N-(1-amino-1-sulfanylidenepropan-2-yl)-4-tert-butylbenzamide?
N-(1-amino-1-sulfanylidenepropan-2-yl)-4-tert-butylbenzamide has a molecular weight of 264.39 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-sulfanylidenepropan-2-yl)-4-tert-butylbenzamide is sourced from PubChem (CID 61121057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).