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

C11H22N2O3S — CID 97027573

IUPAC1-[[(2S)-1,1-dioxothiolan-2-yl]methyl]-3-pentylurea
SMILESCCCCCNC(=O)NC[C@@H]1CCCS1(=O)=O
InChIInChI=1S/C11H22N2O3S/c1-2-3-4-7-12-11(14)13-9-10-6-5-8-17(10,15)16/h10H,2-9H2,1H3,(H2,12,13,14)/t10-/m0/s1
InChIKeyCIGUFIAZSSYHGK-JTQLQIEISA-N
MW262.37 g/mol
LogP1.05
Rot. Bonds6

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

1-[[(2S)-1,1-dioxothiolan-2-yl]methyl]-3-pentylurea (PubChem CID 97027573) has the molecular formula C11H22N2O3S and a molecular weight of 262.37 g/mol. Its IUPAC name is 1-[[(2S)-1,1-dioxothiolan-2-yl]methyl]-3-pentylurea.

Molecular Properties

Compound Name1-[[(2S)-1,1-dioxothiolan-2-yl]methyl]-3-pentylurea
PubChem CID97027573
Molecular FormulaC11H22N2O3S
Molecular Weight262.37 g/mol
Exact Mass262.14
IUPAC Name1-[[(2S)-1,1-dioxothiolan-2-yl]methyl]-3-pentylurea
SMILESCCCCCNC(=O)NC[C@@H]1CCCS1(=O)=O
InChIInChI=1S/C11H22N2O3S/c1-2-3-4-7-12-11(14)13-9-10-6-5-8-17(10,15)16/h10H,2-9H2,1H3,(H2,12,13,14)/t10-/m0/s1
InChIKeyCIGUFIAZSSYHGK-JTQLQIEISA-N
XLogP1.05
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
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-butyl-3-[[(2S)-1,1-dioxothiolan-2-yl]methyl]urea
CID 97027617
N-[(1,1-dioxothiolan-2-yl)methyl]pentan-1-amine
CID 81039195
3-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]-2,2-dimethylpropanoic acid
CID 113308333
1-[(1,1-dioxothiolan-3-yl)methyl]-3-octadecylurea
CID 43827375
2-[(1,1-dioxothian-2-yl)methylcarbamoylamino]acetic acid
CID 117235113
ethyl N-[(1,1-dioxothiolan-2-yl)methyl]carbamate
CID 81046471
(2S)-2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]butanamide
CID 81039235
1-amino-3-butyl-2-[(1,1-dioxothiolan-2-yl)methyl]guanidine
CID 104887516
1-butyl-3-octylurea
CID 17269600
1-butyl-3-[4-(butylcarbamoylamino)butyl]urea
CID 161375219
N-[(1,1-dioxothiolan-2-yl)methyl]-2-(propan-2-ylamino)acetamide
CID 81038798
(2R)-2-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]-4-methylpentanoic acid
CID 81040273

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-1,1-dioxothiolan-2-yl]methyl]-3-pentylurea?
The IUPAC name of 1-[[(2S)-1,1-dioxothiolan-2-yl]methyl]-3-pentylurea (CID 97027573) is 1-[[(2S)-1,1-dioxothiolan-2-yl]methyl]-3-pentylurea.
What is the SMILES notation for 1-[[(2S)-1,1-dioxothiolan-2-yl]methyl]-3-pentylurea?
The canonical SMILES for 1-[[(2S)-1,1-dioxothiolan-2-yl]methyl]-3-pentylurea is CCCCCNC(=O)NC[C@@H]1CCCS1(=O)=O.
What is the InChIKey of 1-[[(2S)-1,1-dioxothiolan-2-yl]methyl]-3-pentylurea?
The InChIKey is CIGUFIAZSSYHGK-JTQLQIEISA-N. The full InChI is InChI=1S/C11H22N2O3S/c1-2-3-4-7-12-11(14)13-9-10-6-5-8-17(10,15)16/h10H,2-9H2,1H3,(H2,12,13,14)/t10-/m0/s1.
What are the key properties of 1-[[(2S)-1,1-dioxothiolan-2-yl]methyl]-3-pentylurea?
1-[[(2S)-1,1-dioxothiolan-2-yl]methyl]-3-pentylurea has a molecular weight of 262.37 g/mol, XLogP of 1.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-1,1-dioxothiolan-2-yl]methyl]-3-pentylurea is sourced from PubChem (CID 97027573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).