N-[(3-ethylthiophen-2-yl)methyl]-3-phenyl-2-sulfanylpropanamide

C16H19NOS2 — CID 107032562

IUPACN-[(3-ethylthiophen-2-yl)methyl]-3-phenyl-2-sulfanylpropanamide
SMILESCCc1ccsc1CNC(=O)C(S)Cc1ccccc1
InChIInChI=1S/C16H19NOS2/c1-2-13-8-9-20-15(13)11-17-16(18)14(19)10-12-6-4-3-5-7-12/h3-9,14,19H,2,10-11H2,1H3,(H,17,18)
InChIKeyOKYZXWQRAOGTMT-UHFFFAOYSA-N
MW305.47 g/mol
LogP3.47
Rot. Bonds6

About N-[(3-ethylthiophen-2-yl)methyl]-3-phenyl-2-sulfanylpropanamide

N-[(3-ethylthiophen-2-yl)methyl]-3-phenyl-2-sulfanylpropanamide (PubChem CID 107032562) has the molecular formula C16H19NOS2 and a molecular weight of 305.47 g/mol. Its IUPAC name is N-[(3-ethylthiophen-2-yl)methyl]-3-phenyl-2-sulfanylpropanamide.

Molecular Properties

Compound NameN-[(3-ethylthiophen-2-yl)methyl]-3-phenyl-2-sulfanylpropanamide
PubChem CID107032562
Molecular FormulaC16H19NOS2
Molecular Weight305.47 g/mol
Exact Mass305.09
IUPAC NameN-[(3-ethylthiophen-2-yl)methyl]-3-phenyl-2-sulfanylpropanamide
SMILESCCc1ccsc1CNC(=O)C(S)Cc1ccccc1
InChIInChI=1S/C16H19NOS2/c1-2-13-8-9-20-15(13)11-17-16(18)14(19)10-12-6-4-3-5-7-12/h3-9,14,19H,2,10-11H2,1H3,(H,17,18)
InChIKeyOKYZXWQRAOGTMT-UHFFFAOYSA-N
XLogP3.47
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.47
LogP ≤ 53.47
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

(2R)-2-amino-N-[(3-ethylthiophen-2-yl)methyl]pentanamide
CID 103797879
propan-2-yl N-[(3-ethylthiophen-2-yl)methyl]carbamate
CID 116656798
N-(3-hydroxypropyl)-3-phenyl-2-sulfanylpropanamide
CID 107028408
1-ethyl-3-[(3-ethylthiophen-2-yl)methyl]urea
CID 115686537
1-(3-ethylthiophen-2-yl)-2-phenylethanol
CID 79975807
N-(cyclopropylmethyl)-3-phenyl-2-sulfanylpropanamide
CID 107019674
N-(3-hydroxybutyl)-3-phenyl-2-sulfanylpropanamide
CID 107031052
N,N'-dibenzyl-2-[(3-phenyl-2-sulfanylpropanoyl)amino]propanediamide
CID 18348141
3-phenyl-2-sulfanyl-N-(1,3-thiazol-2-yl)propanamide
CID 169288578
3-[(3-ethylthiophen-2-yl)methylamino]-2,2-dimethyl-3-oxopropanoic acid
CID 82820650
N-[(3,4-difluorophenyl)methyl]-3-phenyl-2-sulfanylpropanamide
CID 107025914
3-phenyl-2-sulfanyl-N-(thiolan-2-ylmethyl)propanamide
CID 107032830

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethylthiophen-2-yl)methyl]-3-phenyl-2-sulfanylpropanamide?
The IUPAC name of N-[(3-ethylthiophen-2-yl)methyl]-3-phenyl-2-sulfanylpropanamide (CID 107032562) is N-[(3-ethylthiophen-2-yl)methyl]-3-phenyl-2-sulfanylpropanamide.
What is the SMILES notation for N-[(3-ethylthiophen-2-yl)methyl]-3-phenyl-2-sulfanylpropanamide?
The canonical SMILES for N-[(3-ethylthiophen-2-yl)methyl]-3-phenyl-2-sulfanylpropanamide is CCc1ccsc1CNC(=O)C(S)Cc1ccccc1.
What is the InChIKey of N-[(3-ethylthiophen-2-yl)methyl]-3-phenyl-2-sulfanylpropanamide?
The InChIKey is OKYZXWQRAOGTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NOS2/c1-2-13-8-9-20-15(13)11-17-16(18)14(19)10-12-6-4-3-5-7-12/h3-9,14,19H,2,10-11H2,1H3,(H,17,18).
What are the key properties of N-[(3-ethylthiophen-2-yl)methyl]-3-phenyl-2-sulfanylpropanamide?
N-[(3-ethylthiophen-2-yl)methyl]-3-phenyl-2-sulfanylpropanamide has a molecular weight of 305.47 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethylthiophen-2-yl)methyl]-3-phenyl-2-sulfanylpropanamide is sourced from PubChem (CID 107032562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).