2-[(3-carbamothioylphenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)acetamide

C15H20N2O2S2 — CID 82177610

IUPAC2-[(3-carbamothioylphenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESNC(=S)c1cccc(CSCC(=O)NCC2CCCO2)c1
InChIInChI=1S/C15H20N2O2S2/c16-15(20)12-4-1-3-11(7-12)9-21-10-14(18)17-8-13-5-2-6-19-13/h1,3-4,7,13H,2,5-6,8-10H2,(H2,16,20)(H,17,18)
InChIKeyNEENPMGMKYIVBW-UHFFFAOYSA-N
MW324.47 g/mol
LogP1.85
Rot. Bonds7

About 2-[(3-carbamothioylphenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)acetamide

2-[(3-carbamothioylphenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 82177610) has the molecular formula C15H20N2O2S2 and a molecular weight of 324.47 g/mol. Its IUPAC name is 2-[(3-carbamothioylphenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(3-carbamothioylphenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID82177610
Molecular FormulaC15H20N2O2S2
Molecular Weight324.47 g/mol
Exact Mass324.10
IUPAC Name2-[(3-carbamothioylphenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESNC(=S)c1cccc(CSCC(=O)NCC2CCCO2)c1
InChIInChI=1S/C15H20N2O2S2/c16-15(20)12-4-1-3-11(7-12)9-21-10-14(18)17-8-13-5-2-6-19-13/h1,3-4,7,13H,2,5-6,8-10H2,(H2,16,20)(H,17,18)
InChIKeyNEENPMGMKYIVBW-UHFFFAOYSA-N
XLogP1.85
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(oxolan-2-ylmethyl)-2-(thiophen-2-ylmethylsulfanyl)acetamide
CID 47006892
2-[(4-nitrophenyl)methylsulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 7334040
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 2969276
2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 133200042
2-(3-iodophenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 97077481
3-[[(2-aminoacetyl)amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydrochloride
CID 119305123
N-[[(2S)-oxolan-2-yl]methyl]-2-[(1-phenylpyrazol-3-yl)methylsulfanyl]acetamide
CID 97083267
1-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 2209397
2-[(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)methylsulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 4184380
3-[[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide
CID 111139977
3-(3-chlorophenyl)-N-(oxolan-2-ylmethyl)propanamide
CID 19237283
N'-[(3-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)propanediamide
CID 108943614

Frequently Asked Questions

What is the IUPAC name of 2-[(3-carbamothioylphenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[(3-carbamothioylphenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)acetamide (CID 82177610) is 2-[(3-carbamothioylphenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(3-carbamothioylphenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(3-carbamothioylphenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)acetamide is NC(=S)c1cccc(CSCC(=O)NCC2CCCO2)c1.
What is the InChIKey of 2-[(3-carbamothioylphenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is NEENPMGMKYIVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S2/c16-15(20)12-4-1-3-11(7-12)9-21-10-14(18)17-8-13-5-2-6-19-13/h1,3-4,7,13H,2,5-6,8-10H2,(H2,16,20)(H,17,18).
What are the key properties of 2-[(3-carbamothioylphenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
2-[(3-carbamothioylphenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 324.47 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-carbamothioylphenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 82177610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).