3-(2-amino-2-sulfanylideneethyl)-N-(2-propan-2-ylphenyl)benzamide

C18H20N2OS — CID 94806379

IUPAC3-(2-amino-2-sulfanylideneethyl)-N-(2-propan-2-ylphenyl)benzamide
SMILESCC(C)c1ccccc1NC(=O)c1cccc(CC(N)=S)c1
InChIInChI=1S/C18H20N2OS/c1-12(2)15-8-3-4-9-16(15)20-18(21)14-7-5-6-13(10-14)11-17(19)22/h3-10,12H,11H2,1-2H3,(H2,19,22)(H,20,21)
InChIKeyWPECBXUUVASMHW-UHFFFAOYSA-N
MW312.44 g/mol
LogP3.89
Rot. Bonds5

About 3-(2-amino-2-sulfanylideneethyl)-N-(2-propan-2-ylphenyl)benzamide

3-(2-amino-2-sulfanylideneethyl)-N-(2-propan-2-ylphenyl)benzamide (PubChem CID 94806379) has the molecular formula C18H20N2OS and a molecular weight of 312.44 g/mol. Its IUPAC name is 3-(2-amino-2-sulfanylideneethyl)-N-(2-propan-2-ylphenyl)benzamide.

Molecular Properties

Compound Name3-(2-amino-2-sulfanylideneethyl)-N-(2-propan-2-ylphenyl)benzamide
PubChem CID94806379
Molecular FormulaC18H20N2OS
Molecular Weight312.44 g/mol
Exact Mass312.13
IUPAC Name3-(2-amino-2-sulfanylideneethyl)-N-(2-propan-2-ylphenyl)benzamide
SMILESCC(C)c1ccccc1NC(=O)c1cccc(CC(N)=S)c1
InChIInChI=1S/C18H20N2OS/c1-12(2)15-8-3-4-9-16(15)20-18(21)14-7-5-6-13(10-14)11-17(19)22/h3-10,12H,11H2,1-2H3,(H2,19,22)(H,20,21)
InChIKeyWPECBXUUVASMHW-UHFFFAOYSA-N
XLogP3.89
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 53.89
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

3-(2-aminoethyl)-N-(2-propan-2-ylphenyl)benzamide
CID 62592259
3-[(2-propan-2-ylphenyl)carbamoyl]benzoic acid
CID 43452749
N-(2-propan-2-ylphenyl)benzamide
CID 723391
3-chloro-N-(2-propan-2-ylphenyl)benzamide
CID 681881
3-(2-amino-2-sulfanylideneethyl)-N-(4-ethylphenyl)benzamide
CID 82179523
3-ethoxy-N-(2-propan-2-ylphenyl)benzamide
CID 799138
N-(2-propan-2-ylphenyl)-3-(trifluoromethyl)benzamide
CID 2678500
3,5-diamino-N-(2-propan-2-ylphenyl)benzamide
CID 61092144
1-N-[(4-fluorophenyl)methyl]-3-N-(2-propan-2-ylphenyl)benzene-1,3-dicarboxamide
CID 109054696
3-(2-amino-2-sulfanylideneethyl)-N-(3-chlorophenyl)benzamide
CID 82179528
3-N-(1-phenylethyl)-1-N-(2-propan-2-ylphenyl)benzene-1,3-dicarboxamide
CID 109054468
1-N-(2-propan-2-ylphenyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 109056611

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-2-sulfanylideneethyl)-N-(2-propan-2-ylphenyl)benzamide?
The IUPAC name of 3-(2-amino-2-sulfanylideneethyl)-N-(2-propan-2-ylphenyl)benzamide (CID 94806379) is 3-(2-amino-2-sulfanylideneethyl)-N-(2-propan-2-ylphenyl)benzamide.
What is the SMILES notation for 3-(2-amino-2-sulfanylideneethyl)-N-(2-propan-2-ylphenyl)benzamide?
The canonical SMILES for 3-(2-amino-2-sulfanylideneethyl)-N-(2-propan-2-ylphenyl)benzamide is CC(C)c1ccccc1NC(=O)c1cccc(CC(N)=S)c1.
What is the InChIKey of 3-(2-amino-2-sulfanylideneethyl)-N-(2-propan-2-ylphenyl)benzamide?
The InChIKey is WPECBXUUVASMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2OS/c1-12(2)15-8-3-4-9-16(15)20-18(21)14-7-5-6-13(10-14)11-17(19)22/h3-10,12H,11H2,1-2H3,(H2,19,22)(H,20,21).
What are the key properties of 3-(2-amino-2-sulfanylideneethyl)-N-(2-propan-2-ylphenyl)benzamide?
3-(2-amino-2-sulfanylideneethyl)-N-(2-propan-2-ylphenyl)benzamide has a molecular weight of 312.44 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-2-sulfanylideneethyl)-N-(2-propan-2-ylphenyl)benzamide is sourced from PubChem (CID 94806379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).