1-[3-[[(R)-tert-butylsulfinyl]methyl]phenyl]-3-[(1R)-1-cyclopropylethyl]urea

C17H26N2O2S — CID 95629055

IUPAC1-[3-[[(R)-tert-butylsulfinyl]methyl]phenyl]-3-[(1R)-1-cyclopropylethyl]urea
SMILESC[C@@H](NC(=O)Nc1cccc(C[S@@](=O)C(C)(C)C)c1)C1CC1
InChIInChI=1S/C17H26N2O2S/c1-12(14-8-9-14)18-16(20)19-15-7-5-6-13(10-15)11-22(21)17(2,3)4/h5-7,10,12,14H,8-9,11H2,1-4H3,(H2,18,19,20)/t12-,22-/m1/s1
InChIKeyDQJTWPMDLIJDDX-VERVWZFWSA-N
MW322.47 g/mol
LogP3.65
Rot. Bonds5

About 1-[3-[[(R)-tert-butylsulfinyl]methyl]phenyl]-3-[(1R)-1-cyclopropylethyl]urea

1-[3-[[(R)-tert-butylsulfinyl]methyl]phenyl]-3-[(1R)-1-cyclopropylethyl]urea (PubChem CID 95629055) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is 1-[3-[[(R)-tert-butylsulfinyl]methyl]phenyl]-3-[(1R)-1-cyclopropylethyl]urea.

Molecular Properties

Compound Name1-[3-[[(R)-tert-butylsulfinyl]methyl]phenyl]-3-[(1R)-1-cyclopropylethyl]urea
PubChem CID95629055
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC Name1-[3-[[(R)-tert-butylsulfinyl]methyl]phenyl]-3-[(1R)-1-cyclopropylethyl]urea
SMILESC[C@@H](NC(=O)Nc1cccc(C[S@@](=O)C(C)(C)C)c1)C1CC1
InChIInChI=1S/C17H26N2O2S/c1-12(14-8-9-14)18-16(20)19-15-7-5-6-13(10-15)11-22(21)17(2,3)4/h5-7,10,12,14H,8-9,11H2,1-4H3,(H2,18,19,20)/t12-,22-/m1/s1
InChIKeyDQJTWPMDLIJDDX-VERVWZFWSA-N
XLogP3.65
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[3-[[(R)-tert-butylsulfinyl]methyl]phenyl]-3-[(1R)-1-cyclopropylethyl]urea with MolForge

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Related Compounds

(2S)-2-amino-N-[3-(tert-butylsulfinylmethyl)phenyl]propanamide
CID 119327234
1-(1-cyclopropylethyl)-3-(3-propan-2-ylphenyl)urea
CID 47133190
1-[3-(tert-butylsulfinylmethyl)phenyl]-3-(1-hydroxy-2-methylbutan-2-yl)urea
CID 111754902
(2S,5R)-5-(aminomethyl)-N-[3-(tert-butylsulfinylmethyl)phenyl]oxolane-2-carboxamide
CID 120793718
N-[3-(tert-butylsulfinylmethyl)phenyl]-3-(carbamoylamino)benzamide
CID 119134253
N-[3-(tert-butylsulfinylmethyl)phenyl]piperidine-3-carboxamide
CID 119327256
2-amino-N-[3-(tert-butylsulfinylmethyl)phenyl]pentanamide
CID 119327254
N-[3-(tert-butylsulfinylmethyl)phenyl]-2-(1-hydroxycyclopentyl)acetamide
CID 111538834
1-[3-[[(S)-tert-butylsulfinyl]methyl]phenyl]-3-(5-methyl-1H-pyrazol-3-yl)urea
CID 99835815
1-(3-aminophenyl)-3-(1-cyclohexylethyl)urea
CID 55069368
1-(1-cyclopropylethyl)-3-(4-ethylphenyl)urea
CID 47133172
2-(4-aminophenyl)-N-[3-(tert-butylsulfinylmethyl)phenyl]acetamide;hydrochloride
CID 119789984

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(R)-tert-butylsulfinyl]methyl]phenyl]-3-[(1R)-1-cyclopropylethyl]urea?
The IUPAC name of 1-[3-[[(R)-tert-butylsulfinyl]methyl]phenyl]-3-[(1R)-1-cyclopropylethyl]urea (CID 95629055) is 1-[3-[[(R)-tert-butylsulfinyl]methyl]phenyl]-3-[(1R)-1-cyclopropylethyl]urea.
What is the SMILES notation for 1-[3-[[(R)-tert-butylsulfinyl]methyl]phenyl]-3-[(1R)-1-cyclopropylethyl]urea?
The canonical SMILES for 1-[3-[[(R)-tert-butylsulfinyl]methyl]phenyl]-3-[(1R)-1-cyclopropylethyl]urea is C[C@@H](NC(=O)Nc1cccc(C[S@@](=O)C(C)(C)C)c1)C1CC1.
What is the InChIKey of 1-[3-[[(R)-tert-butylsulfinyl]methyl]phenyl]-3-[(1R)-1-cyclopropylethyl]urea?
The InChIKey is DQJTWPMDLIJDDX-VERVWZFWSA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-12(14-8-9-14)18-16(20)19-15-7-5-6-13(10-15)11-22(21)17(2,3)4/h5-7,10,12,14H,8-9,11H2,1-4H3,(H2,18,19,20)/t12-,22-/m1/s1.
What are the key properties of 1-[3-[[(R)-tert-butylsulfinyl]methyl]phenyl]-3-[(1R)-1-cyclopropylethyl]urea?
1-[3-[[(R)-tert-butylsulfinyl]methyl]phenyl]-3-[(1R)-1-cyclopropylethyl]urea has a molecular weight of 322.47 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(R)-tert-butylsulfinyl]methyl]phenyl]-3-[(1R)-1-cyclopropylethyl]urea is sourced from PubChem (CID 95629055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).