1-[4-[(2R)-butan-2-yl]sulfanyl-2-methylphenyl]-3-[(3S)-oxolan-3-yl]urea

C16H24N2O2S — CID 97095767

IUPAC1-[4-[(2R)-butan-2-yl]sulfanyl-2-methylphenyl]-3-[(3S)-oxolan-3-yl]urea
SMILESCC[C@@H](C)Sc1ccc(NC(=O)N[C@H]2CCOC2)c(C)c1
InChIInChI=1S/C16H24N2O2S/c1-4-12(3)21-14-5-6-15(11(2)9-14)18-16(19)17-13-7-8-20-10-13/h5-6,9,12-13H,4,7-8,10H2,1-3H3,(H2,17,18,19)/t12-,13+/m1/s1
InChIKeyJWRSQZPRBAKZEO-OLZOCXBDSA-N
MW308.45 g/mol
LogP3.80
Rot. Bonds5

About 1-[4-[(2R)-butan-2-yl]sulfanyl-2-methylphenyl]-3-[(3S)-oxolan-3-yl]urea

1-[4-[(2R)-butan-2-yl]sulfanyl-2-methylphenyl]-3-[(3S)-oxolan-3-yl]urea (PubChem CID 97095767) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 1-[4-[(2R)-butan-2-yl]sulfanyl-2-methylphenyl]-3-[(3S)-oxolan-3-yl]urea.

Molecular Properties

Compound Name1-[4-[(2R)-butan-2-yl]sulfanyl-2-methylphenyl]-3-[(3S)-oxolan-3-yl]urea
PubChem CID97095767
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name1-[4-[(2R)-butan-2-yl]sulfanyl-2-methylphenyl]-3-[(3S)-oxolan-3-yl]urea
SMILESCC[C@@H](C)Sc1ccc(NC(=O)N[C@H]2CCOC2)c(C)c1
InChIInChI=1S/C16H24N2O2S/c1-4-12(3)21-14-5-6-15(11(2)9-14)18-16(19)17-13-7-8-20-10-13/h5-6,9,12-13H,4,7-8,10H2,1-3H3,(H2,17,18,19)/t12-,13+/m1/s1
InChIKeyJWRSQZPRBAKZEO-OLZOCXBDSA-N
XLogP3.80
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-butan-2-ylsulfanyl-2-methylphenyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 120975677
N-(4-butan-2-ylsulfanyl-2-methylphenyl)piperidine-4-carboxamide
CID 119309241
(2R)-N-[4-[(2S)-butan-2-yl]sulfanyl-2-methylphenyl]-2-propan-2-ylsulfonylpropanamide
CID 52510301
N-(4-butan-2-ylsulfanyl-2-methylphenyl)morpholine-2-carboxamide
CID 119758954
1-(2,3-dimethylphenyl)-3-(oxolan-3-yl)urea
CID 115758902
3-amino-N-(4-butan-2-ylsulfanyl-2-methylphenyl)butanamide;hydrochloride
CID 119758951
N-(4-butan-2-ylsulfanyl-2-methylphenyl)piperidine-3-carboxamide;hydrochloride
CID 119309248
1-(2,5-dimethyl-4-nitrophenyl)-3-(oxolan-3-yl)urea
CID 103145299
N-[4-[(2R)-butan-2-yl]sulfanyl-2-methylphenyl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide
CID 94816368
1-(3-fluoro-2-methylphenyl)-3-(oxolan-3-yl)urea
CID 113322039
1-(3-chloro-2-methylphenyl)-3-(oxolan-3-yl)urea
CID 115758945
N-(4-butan-2-ylsulfanyl-2-methylphenyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 119758934

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R)-butan-2-yl]sulfanyl-2-methylphenyl]-3-[(3S)-oxolan-3-yl]urea?
The IUPAC name of 1-[4-[(2R)-butan-2-yl]sulfanyl-2-methylphenyl]-3-[(3S)-oxolan-3-yl]urea (CID 97095767) is 1-[4-[(2R)-butan-2-yl]sulfanyl-2-methylphenyl]-3-[(3S)-oxolan-3-yl]urea.
What is the SMILES notation for 1-[4-[(2R)-butan-2-yl]sulfanyl-2-methylphenyl]-3-[(3S)-oxolan-3-yl]urea?
The canonical SMILES for 1-[4-[(2R)-butan-2-yl]sulfanyl-2-methylphenyl]-3-[(3S)-oxolan-3-yl]urea is CC[C@@H](C)Sc1ccc(NC(=O)N[C@H]2CCOC2)c(C)c1.
What is the InChIKey of 1-[4-[(2R)-butan-2-yl]sulfanyl-2-methylphenyl]-3-[(3S)-oxolan-3-yl]urea?
The InChIKey is JWRSQZPRBAKZEO-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-4-12(3)21-14-5-6-15(11(2)9-14)18-16(19)17-13-7-8-20-10-13/h5-6,9,12-13H,4,7-8,10H2,1-3H3,(H2,17,18,19)/t12-,13+/m1/s1.
What are the key properties of 1-[4-[(2R)-butan-2-yl]sulfanyl-2-methylphenyl]-3-[(3S)-oxolan-3-yl]urea?
1-[4-[(2R)-butan-2-yl]sulfanyl-2-methylphenyl]-3-[(3S)-oxolan-3-yl]urea has a molecular weight of 308.45 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R)-butan-2-yl]sulfanyl-2-methylphenyl]-3-[(3S)-oxolan-3-yl]urea is sourced from PubChem (CID 97095767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).