1-cyclopropyl-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea

C16H22N2O2S — CID 90604890

IUPAC1-cyclopropyl-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea
SMILESO=C(NCC1(Sc2ccccc2)CCOCC1)NC1CC1
InChIInChI=1S/C16H22N2O2S/c19-15(18-13-6-7-13)17-12-16(8-10-20-11-9-16)21-14-4-2-1-3-5-14/h1-5,13H,6-12H2,(H2,17,18,19)
InChIKeyOLCCLJSALCWTCM-UHFFFAOYSA-N
MW306.43 g/mol
LogP2.79
Rot. Bonds5

About 1-cyclopropyl-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea

1-cyclopropyl-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea (PubChem CID 90604890) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 1-cyclopropyl-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea.

Molecular Properties

Compound Name1-cyclopropyl-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea
PubChem CID90604890
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name1-cyclopropyl-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea
SMILESO=C(NCC1(Sc2ccccc2)CCOCC1)NC1CC1
InChIInChI=1S/C16H22N2O2S/c19-15(18-13-6-7-13)17-12-16(8-10-20-11-9-16)21-14-4-2-1-3-5-14/h1-5,13H,6-12H2,(H2,17,18,19)
InChIKeyOLCCLJSALCWTCM-UHFFFAOYSA-N
XLogP2.79
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-cycloheptyl-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea
CID 90604925
1-benzhydryl-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea
CID 72717034
2,2-dimethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]propanamide
CID 90604589
N-methyl-N'-[(4-phenylsulfanyloxan-4-yl)methyl]oxamide
CID 90604785
2-ethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]butanamide
CID 90604592
1-(naphthalen-1-ylmethyl)-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea
CID 72717033
4,4,4-trifluoro-N-[(4-phenylsulfanyloxan-4-yl)methyl]butanamide
CID 90604934
N'-(4-acetamidophenyl)-N-[(4-phenylsulfanyloxan-4-yl)methyl]oxamide
CID 90604856
1-cyclopentyl-3-[(4-phenyloxan-4-yl)methyl]urea
CID 38287346
2,5-dichloro-N-[(4-phenylsulfanyloxan-4-yl)methyl]benzamide
CID 72716994
1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[(1-phenylsulfanylcyclopropyl)methyl]urea
CID 129378614
2-phenoxy-N-[(4-phenylsulfanyloxan-4-yl)methyl]benzamide
CID 90523291

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea?
The IUPAC name of 1-cyclopropyl-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea (CID 90604890) is 1-cyclopropyl-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea.
What is the SMILES notation for 1-cyclopropyl-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea?
The canonical SMILES for 1-cyclopropyl-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea is O=C(NCC1(Sc2ccccc2)CCOCC1)NC1CC1.
What is the InChIKey of 1-cyclopropyl-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea?
The InChIKey is OLCCLJSALCWTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c19-15(18-13-6-7-13)17-12-16(8-10-20-11-9-16)21-14-4-2-1-3-5-14/h1-5,13H,6-12H2,(H2,17,18,19).
What are the key properties of 1-cyclopropyl-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea?
1-cyclopropyl-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea has a molecular weight of 306.43 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea is sourced from PubChem (CID 90604890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).