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

C10H20N2O3S — CID 97027617

IUPAC1-butyl-3-[[(2S)-1,1-dioxothiolan-2-yl]methyl]urea
SMILESCCCCNC(=O)NC[C@@H]1CCCS1(=O)=O
InChIInChI=1S/C10H20N2O3S/c1-2-3-6-11-10(13)12-8-9-5-4-7-16(9,14)15/h9H,2-8H2,1H3,(H2,11,12,13)/t9-/m0/s1
InChIKeyCDULWXVBIVWIMS-VIFPVBQESA-N
MW248.35 g/mol
LogP0.66
Rot. Bonds5

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

1-butyl-3-[[(2S)-1,1-dioxothiolan-2-yl]methyl]urea (PubChem CID 97027617) has the molecular formula C10H20N2O3S and a molecular weight of 248.35 g/mol. Its IUPAC name is 1-butyl-3-[[(2S)-1,1-dioxothiolan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-butyl-3-[[(2S)-1,1-dioxothiolan-2-yl]methyl]urea
PubChem CID97027617
Molecular FormulaC10H20N2O3S
Molecular Weight248.35 g/mol
Exact Mass248.12
IUPAC Name1-butyl-3-[[(2S)-1,1-dioxothiolan-2-yl]methyl]urea
SMILESCCCCNC(=O)NC[C@@H]1CCCS1(=O)=O
InChIInChI=1S/C10H20N2O3S/c1-2-3-6-11-10(13)12-8-9-5-4-7-16(9,14)15/h9H,2-8H2,1H3,(H2,11,12,13)/t9-/m0/s1
InChIKeyCDULWXVBIVWIMS-VIFPVBQESA-N
XLogP0.66
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 50.66
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-[[(2S)-1,1-dioxothiolan-2-yl]methyl]-3-pentylurea
CID 97027573
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
2-[(1,1-dioxothian-2-yl)methylcarbamoylamino]acetic acid
CID 117235113
ethyl N-[(1,1-dioxothiolan-2-yl)methyl]carbamate
CID 81046471
1-amino-3-butyl-2-[(1,1-dioxothiolan-2-yl)methyl]guanidine
CID 104887516
1-butyl-3-(1,1-dioxothian-4-yl)urea
CID 115585815
1-butyl-3-[4-(butylcarbamoylamino)butyl]urea
CID 161375219
1-butyl-3-(pyrrolidin-2-ylmethyl)urea
CID 62540044
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
1-[(1,1-dioxothiolan-3-yl)methyl]-3-octadecylurea
CID 43827375

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[[(2S)-1,1-dioxothiolan-2-yl]methyl]urea?
The IUPAC name of 1-butyl-3-[[(2S)-1,1-dioxothiolan-2-yl]methyl]urea (CID 97027617) is 1-butyl-3-[[(2S)-1,1-dioxothiolan-2-yl]methyl]urea.
What is the SMILES notation for 1-butyl-3-[[(2S)-1,1-dioxothiolan-2-yl]methyl]urea?
The canonical SMILES for 1-butyl-3-[[(2S)-1,1-dioxothiolan-2-yl]methyl]urea is CCCCNC(=O)NC[C@@H]1CCCS1(=O)=O.
What is the InChIKey of 1-butyl-3-[[(2S)-1,1-dioxothiolan-2-yl]methyl]urea?
The InChIKey is CDULWXVBIVWIMS-VIFPVBQESA-N. The full InChI is InChI=1S/C10H20N2O3S/c1-2-3-6-11-10(13)12-8-9-5-4-7-16(9,14)15/h9H,2-8H2,1H3,(H2,11,12,13)/t9-/m0/s1.
What are the key properties of 1-butyl-3-[[(2S)-1,1-dioxothiolan-2-yl]methyl]urea?
1-butyl-3-[[(2S)-1,1-dioxothiolan-2-yl]methyl]urea has a molecular weight of 248.35 g/mol, XLogP of 0.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[[(2S)-1,1-dioxothiolan-2-yl]methyl]urea is sourced from PubChem (CID 97027617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).