N-methyl-N'-[(4-phenylsulfanyloxan-4-yl)methyl]oxamide

C15H20N2O3S — CID 90604785

IUPACN-methyl-N'-[(4-phenylsulfanyloxan-4-yl)methyl]oxamide
SMILESCNC(=O)C(=O)NCC1(Sc2ccccc2)CCOCC1
InChIInChI=1S/C15H20N2O3S/c1-16-13(18)14(19)17-11-15(7-9-20-10-8-15)21-12-5-3-2-4-6-12/h2-6H,7-11H2,1H3,(H,16,18)(H,17,19)
InChIKeyLCUJYLWPACYODE-UHFFFAOYSA-N
MW308.40 g/mol
LogP1.19
Rot. Bonds4

About N-methyl-N'-[(4-phenylsulfanyloxan-4-yl)methyl]oxamide

N-methyl-N'-[(4-phenylsulfanyloxan-4-yl)methyl]oxamide (PubChem CID 90604785) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is N-methyl-N'-[(4-phenylsulfanyloxan-4-yl)methyl]oxamide.

Molecular Properties

Compound NameN-methyl-N'-[(4-phenylsulfanyloxan-4-yl)methyl]oxamide
PubChem CID90604785
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC NameN-methyl-N'-[(4-phenylsulfanyloxan-4-yl)methyl]oxamide
SMILESCNC(=O)C(=O)NCC1(Sc2ccccc2)CCOCC1
InChIInChI=1S/C15H20N2O3S/c1-16-13(18)14(19)17-11-15(7-9-20-10-8-15)21-12-5-3-2-4-6-12/h2-6H,7-11H2,1H3,(H,16,18)(H,17,19)
InChIKeyLCUJYLWPACYODE-UHFFFAOYSA-N
XLogP1.19
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-(4-acetamidophenyl)-N-[(4-phenylsulfanyloxan-4-yl)methyl]oxamide
CID 90604856
N'-(2-methoxyphenyl)-N-[(4-phenylsulfanyloxan-4-yl)methyl]oxamide
CID 90604824
2,2-dimethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]propanamide
CID 90604589
2-ethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]butanamide
CID 90604592
N-[(4-phenylsulfanyloxan-4-yl)methyl]-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 90604873
1-cyclopropyl-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea
CID 90604890
1-benzhydryl-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea
CID 72717034
4,4,4-trifluoro-N-[(4-phenylsulfanyloxan-4-yl)methyl]butanamide
CID 90604934
1-cycloheptyl-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea
CID 90604925
1-(naphthalen-1-ylmethyl)-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea
CID 72717033
5-methyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]-1,2-oxazole-4-carboxamide
CID 72719907
2,5-dichloro-N-[(4-phenylsulfanyloxan-4-yl)methyl]benzamide
CID 72716994

Frequently Asked Questions

What is the IUPAC name of N-methyl-N'-[(4-phenylsulfanyloxan-4-yl)methyl]oxamide?
The IUPAC name of N-methyl-N'-[(4-phenylsulfanyloxan-4-yl)methyl]oxamide (CID 90604785) is N-methyl-N'-[(4-phenylsulfanyloxan-4-yl)methyl]oxamide.
What is the SMILES notation for N-methyl-N'-[(4-phenylsulfanyloxan-4-yl)methyl]oxamide?
The canonical SMILES for N-methyl-N'-[(4-phenylsulfanyloxan-4-yl)methyl]oxamide is CNC(=O)C(=O)NCC1(Sc2ccccc2)CCOCC1.
What is the InChIKey of N-methyl-N'-[(4-phenylsulfanyloxan-4-yl)methyl]oxamide?
The InChIKey is LCUJYLWPACYODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-16-13(18)14(19)17-11-15(7-9-20-10-8-15)21-12-5-3-2-4-6-12/h2-6H,7-11H2,1H3,(H,16,18)(H,17,19).
What are the key properties of N-methyl-N'-[(4-phenylsulfanyloxan-4-yl)methyl]oxamide?
N-methyl-N'-[(4-phenylsulfanyloxan-4-yl)methyl]oxamide has a molecular weight of 308.40 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N'-[(4-phenylsulfanyloxan-4-yl)methyl]oxamide is sourced from PubChem (CID 90604785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).