1-methyl-1-[(2S,3R)-3-methylsulfonylbutan-2-yl]-3-pentylurea

C12H26N2O3S — CID 97027567

IUPAC1-methyl-1-[(2S,3R)-3-methylsulfonylbutan-2-yl]-3-pentylurea
SMILESCCCCCNC(=O)N(C)[C@@H](C)[C@@H](C)S(C)(=O)=O
InChIInChI=1S/C12H26N2O3S/c1-6-7-8-9-13-12(15)14(4)10(2)11(3)18(5,16)17/h10-11H,6-9H2,1-5H3,(H,13,15)/t10-,11+/m0/s1
InChIKeyGPUZFSYDQJFLAK-WDEREUQCSA-N
MW278.42 g/mol
LogP1.64
Rot. Bonds7

About 1-methyl-1-[(2S,3R)-3-methylsulfonylbutan-2-yl]-3-pentylurea

1-methyl-1-[(2S,3R)-3-methylsulfonylbutan-2-yl]-3-pentylurea (PubChem CID 97027567) has the molecular formula C12H26N2O3S and a molecular weight of 278.42 g/mol. Its IUPAC name is 1-methyl-1-[(2S,3R)-3-methylsulfonylbutan-2-yl]-3-pentylurea.

Molecular Properties

Compound Name1-methyl-1-[(2S,3R)-3-methylsulfonylbutan-2-yl]-3-pentylurea
PubChem CID97027567
Molecular FormulaC12H26N2O3S
Molecular Weight278.42 g/mol
Exact Mass278.17
IUPAC Name1-methyl-1-[(2S,3R)-3-methylsulfonylbutan-2-yl]-3-pentylurea
SMILESCCCCCNC(=O)N(C)[C@@H](C)[C@@H](C)S(C)(=O)=O
InChIInChI=1S/C12H26N2O3S/c1-6-7-8-9-13-12(15)14(4)10(2)11(3)18(5,16)17/h10-11H,6-9H2,1-5H3,(H,13,15)/t10-,11+/m0/s1
InChIKeyGPUZFSYDQJFLAK-WDEREUQCSA-N
XLogP1.64
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(1,1-dioxidotetrahydrothiophen-3-yl)piperidine-1-carboxamide
CID 661573
Urea, N-isopropyl-N'-(6-methylsulfinylhexyl)-
CID 541448
Urea, N,N'-bis[6-(methylsulfinyl)hexyl]-, (+/-)-
CID 605319
N-isopropyl-N'-(7-methylsulfinyl-n-heptyl)urea
CID 15380343
N,N'-(6-methylsulfinylhexyl)urea
CID 1801412
6-methylsulfinyl-6'-methylthio-N,N'-di-n-hexylurea
CID 13961630
1-[6-[(S)-methylsulfinyl]hexyl]-3-[6-[(R)-methylsulfinyl]hexyl]urea
CID 162909052
6-[(S)-methylsulfinyl]hexylurea
CID 163190620
N-[(3R)-1,1-dioxothiolan-3-yl]piperidine-1-carboxamide
CID 7190340
N-[(3R)-1,1-dioxo-1lambda~6~-thiolan-3-yl]-N-methyl-N'-propan-2-ylurea
CID 93913810
3-(1,1-Dioxidotetrahydrothiophen-3-yl)-1,1-dimethylurea
CID 3113016
Urea, N-(1-methylethyl)-N'-[6-(methylthio)hexyl]-
CID 603726

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(2S,3R)-3-methylsulfonylbutan-2-yl]-3-pentylurea?
The IUPAC name of 1-methyl-1-[(2S,3R)-3-methylsulfonylbutan-2-yl]-3-pentylurea (CID 97027567) is 1-methyl-1-[(2S,3R)-3-methylsulfonylbutan-2-yl]-3-pentylurea.
What is the SMILES notation for 1-methyl-1-[(2S,3R)-3-methylsulfonylbutan-2-yl]-3-pentylurea?
The canonical SMILES for 1-methyl-1-[(2S,3R)-3-methylsulfonylbutan-2-yl]-3-pentylurea is CCCCCNC(=O)N(C)[C@@H](C)[C@@H](C)S(C)(=O)=O.
What is the InChIKey of 1-methyl-1-[(2S,3R)-3-methylsulfonylbutan-2-yl]-3-pentylurea?
The InChIKey is GPUZFSYDQJFLAK-WDEREUQCSA-N. The full InChI is InChI=1S/C12H26N2O3S/c1-6-7-8-9-13-12(15)14(4)10(2)11(3)18(5,16)17/h10-11H,6-9H2,1-5H3,(H,13,15)/t10-,11+/m0/s1.
What are the key properties of 1-methyl-1-[(2S,3R)-3-methylsulfonylbutan-2-yl]-3-pentylurea?
1-methyl-1-[(2S,3R)-3-methylsulfonylbutan-2-yl]-3-pentylurea has a molecular weight of 278.42 g/mol, XLogP of 1.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(2S,3R)-3-methylsulfonylbutan-2-yl]-3-pentylurea is sourced from PubChem (CID 97027567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).