4-(2-amino-2-sulfanylideneethyl)-N-tert-butylbenzamide

C13H18N2OS — CID 82178859

IUPAC4-(2-amino-2-sulfanylideneethyl)-N-tert-butylbenzamide
SMILESCC(C)(C)NC(=O)c1ccc(CC(N)=S)cc1
InChIInChI=1S/C13H18N2OS/c1-13(2,3)15-12(16)10-6-4-9(5-7-10)8-11(14)17/h4-7H,8H2,1-3H3,(H2,14,17)(H,15,16)
InChIKeyKFNAXBFEGYLNLQ-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.04
Rot. Bonds3

About 4-(2-amino-2-sulfanylideneethyl)-N-tert-butylbenzamide

4-(2-amino-2-sulfanylideneethyl)-N-tert-butylbenzamide (PubChem CID 82178859) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 4-(2-amino-2-sulfanylideneethyl)-N-tert-butylbenzamide.

Molecular Properties

Compound Name4-(2-amino-2-sulfanylideneethyl)-N-tert-butylbenzamide
PubChem CID82178859
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name4-(2-amino-2-sulfanylideneethyl)-N-tert-butylbenzamide
SMILESCC(C)(C)NC(=O)c1ccc(CC(N)=S)cc1
InChIInChI=1S/C13H18N2OS/c1-13(2,3)15-12(16)10-6-4-9(5-7-10)8-11(14)17/h4-7H,8H2,1-3H3,(H2,14,17)(H,15,16)
InChIKeyKFNAXBFEGYLNLQ-UHFFFAOYSA-N
XLogP2.04
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.04
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-tert-butyl-4-carbamothioylbenzamide
CID 24710015
N-[2-(tert-butylamino)-2-oxoethyl]-2-(4-carbamothioylphenyl)acetamide
CID 115356330
methyl 4-(2-amino-2-sulfanylideneethyl)benzoate
CID 58127823
N-tert-butyl-4-[(dimethylamino)methyl]benzamide
CID 60699335
4-(2-amino-2-sulfanylideneethyl)-N-phenylbenzamide
CID 82179511
ethyl 4-(2-amino-2-sulfanylideneethyl)benzoate
CID 13302179
3-(2-amino-2-sulfanylideneethyl)-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
CID 82178970
N-tert-butyl-4-(125I)iodo(125I)benzamide
CID 177457231
4-(2-amino-2-sulfanylideneethyl)-N-(2-hydroxy-5-methylphenyl)benzamide
CID 82179504
N-tert-butyl-3-carbamothioylbenzamide
CID 24700887
4-[4-(tert-butylcarbamoyl)benzoyl]benzoic acid
CID 10892724
4-(2-amino-2-sulfanylideneethyl)-N-[(2-methoxyphenyl)methyl]benzamide
CID 94805308

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-2-sulfanylideneethyl)-N-tert-butylbenzamide?
The IUPAC name of 4-(2-amino-2-sulfanylideneethyl)-N-tert-butylbenzamide (CID 82178859) is 4-(2-amino-2-sulfanylideneethyl)-N-tert-butylbenzamide.
What is the SMILES notation for 4-(2-amino-2-sulfanylideneethyl)-N-tert-butylbenzamide?
The canonical SMILES for 4-(2-amino-2-sulfanylideneethyl)-N-tert-butylbenzamide is CC(C)(C)NC(=O)c1ccc(CC(N)=S)cc1.
What is the InChIKey of 4-(2-amino-2-sulfanylideneethyl)-N-tert-butylbenzamide?
The InChIKey is KFNAXBFEGYLNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-13(2,3)15-12(16)10-6-4-9(5-7-10)8-11(14)17/h4-7H,8H2,1-3H3,(H2,14,17)(H,15,16).
What are the key properties of 4-(2-amino-2-sulfanylideneethyl)-N-tert-butylbenzamide?
4-(2-amino-2-sulfanylideneethyl)-N-tert-butylbenzamide has a molecular weight of 250.37 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-2-sulfanylideneethyl)-N-tert-butylbenzamide is sourced from PubChem (CID 82178859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).