1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-pentylurea

C11H22N2O3S — CID 97098341

IUPAC1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-pentylurea
SMILESCCCCCNC(=O)N[C@@]1(C)CCS(=O)(=O)C1
InChIInChI=1S/C11H22N2O3S/c1-3-4-5-7-12-10(14)13-11(2)6-8-17(15,16)9-11/h3-9H2,1-2H3,(H2,12,13,14)/t11-/m0/s1
InChIKeyTYQIUOATQZZGOL-NSHDSACASA-N
MW262.37 g/mol
LogP1.05
Rot. Bonds5

About 1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-pentylurea

1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-pentylurea (PubChem CID 97098341) has the molecular formula C11H22N2O3S and a molecular weight of 262.37 g/mol. Its IUPAC name is 1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-pentylurea.

Molecular Properties

Compound Name1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-pentylurea
PubChem CID97098341
Molecular FormulaC11H22N2O3S
Molecular Weight262.37 g/mol
Exact Mass262.14
IUPAC Name1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-pentylurea
SMILESCCCCCNC(=O)N[C@@]1(C)CCS(=O)(=O)C1
InChIInChI=1S/C11H22N2O3S/c1-3-4-5-7-12-10(14)13-11(2)6-8-17(15,16)9-11/h3-9H2,1-2H3,(H2,12,13,14)/t11-/m0/s1
InChIKeyTYQIUOATQZZGOL-NSHDSACASA-N
XLogP1.05
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1'-Hexane-1,6-diylbis[3-(3-methyl-1,1-dioxidotetrahydrothiophen-3-yl)urea]
CID 3627090
N-(3-methyl-1,1-dioxothiolan-3-yl)piperidine-1-carboxamide
CID 2906114
1-Isopropyl-3-(3-methyl-1,1-dioxidotetrahydrothiophen-3-yl)urea
CID 2831179
1-(1,1-Dioxidotetrahydrothiophen-3-yl)-3-methylurea
CID 274896
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-methyl-1-(3-methyl-1,1-dioxidotetrahydrothiophen-3-yl)urea
CID 2831171
1,1-Dibutyl-3-(3-methyl-1,1-dioxidotetrahydrothiophen-3-yl)urea
CID 2831178
(S)-3-(3,3-dibutylureido)-3-methyl-1lambda-tetrahydro-1H-thiophene-1,1-dione
CID 40481427
N-tert-butyl-(S)-3-mesyl-1-pyrrolidinecarboxamide
CID 97354857
1-(1,1-Dioxidotetrahydrothiophen-3-yl)-3-isopropyl-1-methylurea
CID 47236061
1-(3,3-Dimethylbutyl)-3-(2-ethylsulfonylethyl)urea
CID 53583214
N-(2-tert-butylsulfonylethyl)-3-methylpyrrolidine-1-carboxamide
CID 71867721

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-pentylurea?
The IUPAC name of 1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-pentylurea (CID 97098341) is 1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-pentylurea.
What is the SMILES notation for 1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-pentylurea?
The canonical SMILES for 1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-pentylurea is CCCCCNC(=O)N[C@@]1(C)CCS(=O)(=O)C1.
What is the InChIKey of 1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-pentylurea?
The InChIKey is TYQIUOATQZZGOL-NSHDSACASA-N. The full InChI is InChI=1S/C11H22N2O3S/c1-3-4-5-7-12-10(14)13-11(2)6-8-17(15,16)9-11/h3-9H2,1-2H3,(H2,12,13,14)/t11-/m0/s1.
What are the key properties of 1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-pentylurea?
1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-pentylurea has a molecular weight of 262.37 g/mol, XLogP of 1.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-pentylurea is sourced from PubChem (CID 97098341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).