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

C20H30N2O2S — CID 90604925

IUPAC1-cycloheptyl-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea
SMILESO=C(NCC1(Sc2ccccc2)CCOCC1)NC1CCCCCC1
InChIInChI=1S/C20H30N2O2S/c23-19(22-17-8-4-1-2-5-9-17)21-16-20(12-14-24-15-13-20)25-18-10-6-3-7-11-18/h3,6-7,10-11,17H,1-2,4-5,8-9,12-16H2,(H2,21,22,23)
InChIKeyLTEGHMWIOXUYIS-UHFFFAOYSA-N
MW362.54 g/mol
LogP4.35
Rot. Bonds5

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

1-cycloheptyl-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea (PubChem CID 90604925) has the molecular formula C20H30N2O2S and a molecular weight of 362.54 g/mol. Its IUPAC name is 1-cycloheptyl-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea.

Molecular Properties

Compound Name1-cycloheptyl-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea
PubChem CID90604925
Molecular FormulaC20H30N2O2S
Molecular Weight362.54 g/mol
Exact Mass362.20
IUPAC Name1-cycloheptyl-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea
SMILESO=C(NCC1(Sc2ccccc2)CCOCC1)NC1CCCCCC1
InChIInChI=1S/C20H30N2O2S/c23-19(22-17-8-4-1-2-5-9-17)21-16-20(12-14-24-15-13-20)25-18-10-6-3-7-11-18/h3,6-7,10-11,17H,1-2,4-5,8-9,12-16H2,(H2,21,22,23)
InChIKeyLTEGHMWIOXUYIS-UHFFFAOYSA-N
XLogP4.35
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.54
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclopropyl-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea
CID 90604890
1-cyclopentyl-3-[(4-phenyloxan-4-yl)methyl]urea
CID 38287346
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
1-cycloheptyl-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]urea
CID 71796603
4,4,4-trifluoro-N-[(4-phenylsulfanyloxan-4-yl)methyl]butanamide
CID 90604934
2,5-dichloro-N-[(4-phenylsulfanyloxan-4-yl)methyl]benzamide
CID 72716994
2-phenoxy-N-[(4-phenylsulfanyloxan-4-yl)methyl]benzamide
CID 90523291
1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[(1-phenylsulfanylcyclopropyl)methyl]urea
CID 129378614

Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea?
The IUPAC name of 1-cycloheptyl-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea (CID 90604925) is 1-cycloheptyl-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea.
What is the SMILES notation for 1-cycloheptyl-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea?
The canonical SMILES for 1-cycloheptyl-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea is O=C(NCC1(Sc2ccccc2)CCOCC1)NC1CCCCCC1.
What is the InChIKey of 1-cycloheptyl-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea?
The InChIKey is LTEGHMWIOXUYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O2S/c23-19(22-17-8-4-1-2-5-9-17)21-16-20(12-14-24-15-13-20)25-18-10-6-3-7-11-18/h3,6-7,10-11,17H,1-2,4-5,8-9,12-16H2,(H2,21,22,23).
What are the key properties of 1-cycloheptyl-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea?
1-cycloheptyl-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea has a molecular weight of 362.54 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea is sourced from PubChem (CID 90604925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).