N-[3-[2-(oxolan-2-yl)ethylcarbamothioylamino]phenyl]acetamide

C15H21N3O2S — CID 60733960

IUPACN-[3-[2-(oxolan-2-yl)ethylcarbamothioylamino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(NC(=S)NCCC2CCCO2)c1
InChIInChI=1S/C15H21N3O2S/c1-11(19)17-12-4-2-5-13(10-12)18-15(21)16-8-7-14-6-3-9-20-14/h2,4-5,10,14H,3,6-9H2,1H3,(H,17,19)(H2,16,18,21)
InChIKeyRQHKKFPKIQUGEY-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.50
Rot. Bonds5

About N-[3-[2-(oxolan-2-yl)ethylcarbamothioylamino]phenyl]acetamide

N-[3-[2-(oxolan-2-yl)ethylcarbamothioylamino]phenyl]acetamide (PubChem CID 60733960) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is N-[3-[2-(oxolan-2-yl)ethylcarbamothioylamino]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[2-(oxolan-2-yl)ethylcarbamothioylamino]phenyl]acetamide
PubChem CID60733960
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC NameN-[3-[2-(oxolan-2-yl)ethylcarbamothioylamino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(NC(=S)NCCC2CCCO2)c1
InChIInChI=1S/C15H21N3O2S/c1-11(19)17-12-4-2-5-13(10-12)18-15(21)16-8-7-14-6-3-9-20-14/h2,4-5,10,14H,3,6-9H2,1H3,(H,17,19)(H2,16,18,21)
InChIKeyRQHKKFPKIQUGEY-UHFFFAOYSA-N
XLogP2.50
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-ethylphenyl)-3-[2-(oxolan-2-yl)ethyl]thiourea
CID 60729328
3-acetamido-N-[2-(oxolan-2-yl)ethyl]benzamide
CID 110745062
1-(3,4-dichlorophenyl)-3-[2-(oxolan-2-yl)ethyl]thiourea
CID 60729222
1-(2,6-diethylphenyl)-3-[2-(oxolan-2-yl)ethyl]thiourea
CID 60729630
1-(2-ethylphenyl)-3-[2-(oxolan-2-yl)ethyl]thiourea
CID 60729327
N-(3-acetamidophenyl)-3-[methyl-[2-[(2S)-oxan-2-yl]ethyl]amino]propanamide
CID 124749501
N-[4-methyl-3-[2-(oxolan-2-yl)ethylsulfamoyl]phenyl]acetamide
CID 51076373
3-(benzoylcarbamothioylamino)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 42427579
3-(2-methylpropanoylcarbamothioylamino)-N-(oxolan-2-ylmethyl)benzamide
CID 17202643
3-(2,2-dimethylpropanoylcarbamothioylamino)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 42427599
methyl 3-[2-(oxolan-2-yl)ethylcarbamoyl]benzoate
CID 51086480
3-N-(4-acetamidophenyl)-1-N-(oxolan-2-ylmethyl)benzene-1,3-dicarboxamide
CID 109053089

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(oxolan-2-yl)ethylcarbamothioylamino]phenyl]acetamide?
The IUPAC name of N-[3-[2-(oxolan-2-yl)ethylcarbamothioylamino]phenyl]acetamide (CID 60733960) is N-[3-[2-(oxolan-2-yl)ethylcarbamothioylamino]phenyl]acetamide.
What is the SMILES notation for N-[3-[2-(oxolan-2-yl)ethylcarbamothioylamino]phenyl]acetamide?
The canonical SMILES for N-[3-[2-(oxolan-2-yl)ethylcarbamothioylamino]phenyl]acetamide is CC(=O)Nc1cccc(NC(=S)NCCC2CCCO2)c1.
What is the InChIKey of N-[3-[2-(oxolan-2-yl)ethylcarbamothioylamino]phenyl]acetamide?
The InChIKey is RQHKKFPKIQUGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-11(19)17-12-4-2-5-13(10-12)18-15(21)16-8-7-14-6-3-9-20-14/h2,4-5,10,14H,3,6-9H2,1H3,(H,17,19)(H2,16,18,21).
What are the key properties of N-[3-[2-(oxolan-2-yl)ethylcarbamothioylamino]phenyl]acetamide?
N-[3-[2-(oxolan-2-yl)ethylcarbamothioylamino]phenyl]acetamide has a molecular weight of 307.42 g/mol, XLogP of 2.50, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(oxolan-2-yl)ethylcarbamothioylamino]phenyl]acetamide is sourced from PubChem (CID 60733960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).