2-propylsulfanyl-N-(2,4,4-trimethylpentan-2-yl)benzamide

C18H29NOS — CID 17310545

IUPAC2-propylsulfanyl-N-(2,4,4-trimethylpentan-2-yl)benzamide
SMILESCCCSc1ccccc1C(=O)NC(C)(C)CC(C)(C)C
InChIInChI=1S/C18H29NOS/c1-7-12-21-15-11-9-8-10-14(15)16(20)19-18(5,6)13-17(2,3)4/h8-11H,7,12-13H2,1-6H3,(H,19,20)
InChIKeyPMBZDYQOCIFJOH-UHFFFAOYSA-N
MW307.50 g/mol
LogP5.13
Rot. Bonds6

About 2-propylsulfanyl-N-(2,4,4-trimethylpentan-2-yl)benzamide

2-propylsulfanyl-N-(2,4,4-trimethylpentan-2-yl)benzamide (PubChem CID 17310545) has the molecular formula C18H29NOS and a molecular weight of 307.50 g/mol. Its IUPAC name is 2-propylsulfanyl-N-(2,4,4-trimethylpentan-2-yl)benzamide.

Molecular Properties

Compound Name2-propylsulfanyl-N-(2,4,4-trimethylpentan-2-yl)benzamide
PubChem CID17310545
Molecular FormulaC18H29NOS
Molecular Weight307.50 g/mol
Exact Mass307.20
IUPAC Name2-propylsulfanyl-N-(2,4,4-trimethylpentan-2-yl)benzamide
SMILESCCCSc1ccccc1C(=O)NC(C)(C)CC(C)(C)C
InChIInChI=1S/C18H29NOS/c1-7-12-21-15-11-9-8-10-14(15)16(20)19-18(5,6)13-17(2,3)4/h8-11H,7,12-13H2,1-6H3,(H,19,20)
InChIKeyPMBZDYQOCIFJOH-UHFFFAOYSA-N
XLogP5.13
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.50
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-hydroxy-N-(2,4,4-trimethylpentan-2-yl)benzamide
CID 54943331
N-pentan-3-yl-2-propylsulfanylbenzamide
CID 17310486
methyl 2-[(2-propylsulfanylbenzoyl)amino]acetate
CID 17310368
2-fluoro-N-(2,4,4-trimethylpentan-2-yl)benzamide
CID 1241760
N-pentyl-2-propylsulfanylbenzamide
CID 17310366
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-propylsulfanylbenzamide
CID 17310510
N-tert-butyl-2-methylsulfanylbenzamide
CID 967733
2-hydroxy-3-methoxy-N-(2,4,4-trimethylpentan-2-yl)benzamide
CID 60724227
2-bromo-N-(2,4,4-trimethylpentan-2-yl)pyridine-3-carboxamide
CID 113255136
ethyl 4-[(2-propylsulfanylbenzoyl)amino]benzoate
CID 17310365
2-(2,4,4-trimethylhexan-2-ylcarbamoyl)benzoic acid
CID 171508539
2-hydroxy-3-nitro-N-(2,4,4-trimethylpentan-2-yl)benzamide
CID 20715419

Frequently Asked Questions

What is the IUPAC name of 2-propylsulfanyl-N-(2,4,4-trimethylpentan-2-yl)benzamide?
The IUPAC name of 2-propylsulfanyl-N-(2,4,4-trimethylpentan-2-yl)benzamide (CID 17310545) is 2-propylsulfanyl-N-(2,4,4-trimethylpentan-2-yl)benzamide.
What is the SMILES notation for 2-propylsulfanyl-N-(2,4,4-trimethylpentan-2-yl)benzamide?
The canonical SMILES for 2-propylsulfanyl-N-(2,4,4-trimethylpentan-2-yl)benzamide is CCCSc1ccccc1C(=O)NC(C)(C)CC(C)(C)C.
What is the InChIKey of 2-propylsulfanyl-N-(2,4,4-trimethylpentan-2-yl)benzamide?
The InChIKey is PMBZDYQOCIFJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NOS/c1-7-12-21-15-11-9-8-10-14(15)16(20)19-18(5,6)13-17(2,3)4/h8-11H,7,12-13H2,1-6H3,(H,19,20).
What are the key properties of 2-propylsulfanyl-N-(2,4,4-trimethylpentan-2-yl)benzamide?
2-propylsulfanyl-N-(2,4,4-trimethylpentan-2-yl)benzamide has a molecular weight of 307.50 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylsulfanyl-N-(2,4,4-trimethylpentan-2-yl)benzamide is sourced from PubChem (CID 17310545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).