1-[(1,1-dioxothian-4-yl)methyl]-3-(3-ethylsulfanylpropyl)urea

C12H24N2O3S2 — CID 100726626

IUPAC1-[(1,1-dioxothian-4-yl)methyl]-3-(3-ethylsulfanylpropyl)urea
SMILESCCSCCCNC(=O)NCC1CCS(=O)(=O)CC1
InChIInChI=1S/C12H24N2O3S2/c1-2-18-7-3-6-13-12(15)14-10-11-4-8-19(16,17)9-5-11/h11H,2-10H2,1H3,(H2,13,14,15)
InChIKeyQBVPOYQKFUXLRM-UHFFFAOYSA-N
MW308.47 g/mol
LogP1.25
Rot. Bonds7

About 1-[(1,1-dioxothian-4-yl)methyl]-3-(3-ethylsulfanylpropyl)urea

1-[(1,1-dioxothian-4-yl)methyl]-3-(3-ethylsulfanylpropyl)urea (PubChem CID 100726626) has the molecular formula C12H24N2O3S2 and a molecular weight of 308.47 g/mol. Its IUPAC name is 1-[(1,1-dioxothian-4-yl)methyl]-3-(3-ethylsulfanylpropyl)urea.

Molecular Properties

Compound Name1-[(1,1-dioxothian-4-yl)methyl]-3-(3-ethylsulfanylpropyl)urea
PubChem CID100726626
Molecular FormulaC12H24N2O3S2
Molecular Weight308.47 g/mol
Exact Mass308.12
IUPAC Name1-[(1,1-dioxothian-4-yl)methyl]-3-(3-ethylsulfanylpropyl)urea
SMILESCCSCCCNC(=O)NCC1CCS(=O)(=O)CC1
InChIInChI=1S/C12H24N2O3S2/c1-2-18-7-3-6-13-12(15)14-10-11-4-8-19(16,17)9-5-11/h11H,2-10H2,1H3,(H2,13,14,15)
InChIKeyQBVPOYQKFUXLRM-UHFFFAOYSA-N
XLogP1.25
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothian-4-yl)methyl]-3-(3-ethylsulfanylpropyl)urea?
The IUPAC name of 1-[(1,1-dioxothian-4-yl)methyl]-3-(3-ethylsulfanylpropyl)urea (CID 100726626) is 1-[(1,1-dioxothian-4-yl)methyl]-3-(3-ethylsulfanylpropyl)urea.
What is the SMILES notation for 1-[(1,1-dioxothian-4-yl)methyl]-3-(3-ethylsulfanylpropyl)urea?
The canonical SMILES for 1-[(1,1-dioxothian-4-yl)methyl]-3-(3-ethylsulfanylpropyl)urea is CCSCCCNC(=O)NCC1CCS(=O)(=O)CC1.
What is the InChIKey of 1-[(1,1-dioxothian-4-yl)methyl]-3-(3-ethylsulfanylpropyl)urea?
The InChIKey is QBVPOYQKFUXLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3S2/c1-2-18-7-3-6-13-12(15)14-10-11-4-8-19(16,17)9-5-11/h11H,2-10H2,1H3,(H2,13,14,15).
What are the key properties of 1-[(1,1-dioxothian-4-yl)methyl]-3-(3-ethylsulfanylpropyl)urea?
1-[(1,1-dioxothian-4-yl)methyl]-3-(3-ethylsulfanylpropyl)urea has a molecular weight of 308.47 g/mol, XLogP of 1.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1-dioxothian-4-yl)methyl]-3-(3-ethylsulfanylpropyl)urea is sourced from PubChem (CID 100726626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).