N-(4-phenylbutan-2-yl)-4-sulfanylthiophene-2-carboxamide

C15H17NOS2 — CID 107026936

IUPACN-(4-phenylbutan-2-yl)-4-sulfanylthiophene-2-carboxamide
SMILESCC(CCc1ccccc1)NC(=O)c1cc(S)cs1
InChIInChI=1S/C15H17NOS2/c1-11(7-8-12-5-3-2-4-6-12)16-15(17)14-9-13(18)10-19-14/h2-6,9-11,18H,7-8H2,1H3,(H,16,17)
InChIKeyHYWXGVBWGSYOPC-UHFFFAOYSA-N
MW291.44 g/mol
LogP3.79
Rot. Bonds5

About N-(4-phenylbutan-2-yl)-4-sulfanylthiophene-2-carboxamide

N-(4-phenylbutan-2-yl)-4-sulfanylthiophene-2-carboxamide (PubChem CID 107026936) has the molecular formula C15H17NOS2 and a molecular weight of 291.44 g/mol. Its IUPAC name is N-(4-phenylbutan-2-yl)-4-sulfanylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-(4-phenylbutan-2-yl)-4-sulfanylthiophene-2-carboxamide
PubChem CID107026936
Molecular FormulaC15H17NOS2
Molecular Weight291.44 g/mol
Exact Mass291.08
IUPAC NameN-(4-phenylbutan-2-yl)-4-sulfanylthiophene-2-carboxamide
SMILESCC(CCc1ccccc1)NC(=O)c1cc(S)cs1
InChIInChI=1S/C15H17NOS2/c1-11(7-8-12-5-3-2-4-6-12)16-15(17)14-9-13(18)10-19-14/h2-6,9-11,18H,7-8H2,1H3,(H,16,17)
InChIKeyHYWXGVBWGSYOPC-UHFFFAOYSA-N
XLogP3.79
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-methylsulfanylbutan-2-yl)-4-sulfanylthiophene-2-carboxamide
CID 107035311
N-(4-phenylbutan-2-yl)-4-sulfanylbenzamide
CID 107026940
N-[5-(diethylamino)pentan-2-yl]-4-sulfanylthiophene-2-carboxamide
CID 107020632
N-(4-phenylbutan-2-yl)thiophene-3-carboxamide
CID 78803823
N-(1-hydroxy-3-methylbutan-2-yl)-4-sulfanylthiophene-2-carboxamide
CID 107032032
N-(2-methylpentan-3-yl)-4-sulfanylthiophene-2-carboxamide
CID 107025092
(2R)-2-amino-N-(4-phenylbutan-2-yl)propanamide
CID 14620809
N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 6933208
N-(4-phenylbutan-2-yl)-2-sulfanylacetamide
CID 60650069
N-(4-phenylbutan-2-yl)-4,5-dihydrothieno[2,3-e][1]benzothiole-2-carboxamide
CID 20963448
N,N'-bis[(2S)-4-phenylbutan-2-yl]butanediamide
CID 7409928
3,4-dimethyl-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 903724

Frequently Asked Questions

What is the IUPAC name of N-(4-phenylbutan-2-yl)-4-sulfanylthiophene-2-carboxamide?
The IUPAC name of N-(4-phenylbutan-2-yl)-4-sulfanylthiophene-2-carboxamide (CID 107026936) is N-(4-phenylbutan-2-yl)-4-sulfanylthiophene-2-carboxamide.
What is the SMILES notation for N-(4-phenylbutan-2-yl)-4-sulfanylthiophene-2-carboxamide?
The canonical SMILES for N-(4-phenylbutan-2-yl)-4-sulfanylthiophene-2-carboxamide is CC(CCc1ccccc1)NC(=O)c1cc(S)cs1.
What is the InChIKey of N-(4-phenylbutan-2-yl)-4-sulfanylthiophene-2-carboxamide?
The InChIKey is HYWXGVBWGSYOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NOS2/c1-11(7-8-12-5-3-2-4-6-12)16-15(17)14-9-13(18)10-19-14/h2-6,9-11,18H,7-8H2,1H3,(H,16,17).
What are the key properties of N-(4-phenylbutan-2-yl)-4-sulfanylthiophene-2-carboxamide?
N-(4-phenylbutan-2-yl)-4-sulfanylthiophene-2-carboxamide has a molecular weight of 291.44 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenylbutan-2-yl)-4-sulfanylthiophene-2-carboxamide is sourced from PubChem (CID 107026936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).