1-[(2S)-3-methylbutan-2-yl]-3-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]urea

C18H27N3O2S — CID 95157329

IUPAC1-[(2S)-3-methylbutan-2-yl]-3-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]urea
SMILESCC(C)[C@H](C)NC(=O)Nc1ccc(CC(=O)N2CCSCC2)cc1
InChIInChI=1S/C18H27N3O2S/c1-13(2)14(3)19-18(23)20-16-6-4-15(5-7-16)12-17(22)21-8-10-24-11-9-21/h4-7,13-14H,8-12H2,1-3H3,(H2,19,20,23)/t14-/m0/s1
InChIKeyNRCYFEZIJKLKBM-AWEZNQCLSA-N
MW349.50 g/mol
LogP2.97
Rot. Bonds5

About 1-[(2S)-3-methylbutan-2-yl]-3-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]urea

1-[(2S)-3-methylbutan-2-yl]-3-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]urea (PubChem CID 95157329) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is 1-[(2S)-3-methylbutan-2-yl]-3-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(2S)-3-methylbutan-2-yl]-3-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]urea
PubChem CID95157329
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Name1-[(2S)-3-methylbutan-2-yl]-3-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]urea
SMILESCC(C)[C@H](C)NC(=O)Nc1ccc(CC(=O)N2CCSCC2)cc1
InChIInChI=1S/C18H27N3O2S/c1-13(2)14(3)19-18(23)20-16-6-4-15(5-7-16)12-17(22)21-8-10-24-11-9-21/h4-7,13-14H,8-12H2,1-3H3,(H2,19,20,23)/t14-/m0/s1
InChIKeyNRCYFEZIJKLKBM-AWEZNQCLSA-N
XLogP2.97
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(2S)-3-methylbutan-2-yl]-3-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]urea with MolForge

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Related Compounds

1-[(2S)-3-methylbutan-2-yl]-3-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]urea
CID 94655505
1-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]-3-(1-pyridin-4-ylethyl)urea
CID 60612014
1-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]-3-pentylurea
CID 60611963
1-(4-methylcyclohexyl)-3-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]urea
CID 60612038
2-amino-N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]pentanamide
CID 119310610
1-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]urea
CID 56518670
(2R)-2-but-3-enoxy-N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]propanamide
CID 52816902
1-(cyclohexylmethyl)-3-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]urea
CID 60611862
N',N'-diethyl-N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]pentanediamide
CID 56520484
2-amino-N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]-2-phenylpropanamide
CID 120590930
1-[4-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]phenyl]-3-propan-2-ylurea
CID 55851140
2-(4-methoxyphenyl)-1-thiomorpholin-4-ylethanone
CID 78793597

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-methylbutan-2-yl]-3-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]urea?
The IUPAC name of 1-[(2S)-3-methylbutan-2-yl]-3-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]urea (CID 95157329) is 1-[(2S)-3-methylbutan-2-yl]-3-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]urea.
What is the SMILES notation for 1-[(2S)-3-methylbutan-2-yl]-3-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]urea?
The canonical SMILES for 1-[(2S)-3-methylbutan-2-yl]-3-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]urea is CC(C)[C@H](C)NC(=O)Nc1ccc(CC(=O)N2CCSCC2)cc1.
What is the InChIKey of 1-[(2S)-3-methylbutan-2-yl]-3-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]urea?
The InChIKey is NRCYFEZIJKLKBM-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-13(2)14(3)19-18(23)20-16-6-4-15(5-7-16)12-17(22)21-8-10-24-11-9-21/h4-7,13-14H,8-12H2,1-3H3,(H2,19,20,23)/t14-/m0/s1.
What are the key properties of 1-[(2S)-3-methylbutan-2-yl]-3-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]urea?
1-[(2S)-3-methylbutan-2-yl]-3-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]urea has a molecular weight of 349.50 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3-methylbutan-2-yl]-3-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]urea is sourced from PubChem (CID 95157329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).