1-[(2S)-2,3-dimethylbutyl]-3-[(1,1-dioxothian-4-yl)methyl]urea

C13H26N2O3S — CID 97244275

IUPAC1-[(2S)-2,3-dimethylbutyl]-3-[(1,1-dioxothian-4-yl)methyl]urea
SMILESCC(C)[C@H](C)CNC(=O)NCC1CCS(=O)(=O)CC1
InChIInChI=1S/C13H26N2O3S/c1-10(2)11(3)8-14-13(16)15-9-12-4-6-19(17,18)7-5-12/h10-12H,4-9H2,1-3H3,(H2,14,15,16)/t11-/m1/s1
InChIKeyYFZOHCUZSJHOKM-LLVKDONJSA-N
MW290.43 g/mol
LogP1.40
Rot. Bonds5

About 1-[(2S)-2,3-dimethylbutyl]-3-[(1,1-dioxothian-4-yl)methyl]urea

1-[(2S)-2,3-dimethylbutyl]-3-[(1,1-dioxothian-4-yl)methyl]urea (PubChem CID 97244275) has the molecular formula C13H26N2O3S and a molecular weight of 290.43 g/mol. Its IUPAC name is 1-[(2S)-2,3-dimethylbutyl]-3-[(1,1-dioxothian-4-yl)methyl]urea.

Molecular Properties

Compound Name1-[(2S)-2,3-dimethylbutyl]-3-[(1,1-dioxothian-4-yl)methyl]urea
PubChem CID97244275
Molecular FormulaC13H26N2O3S
Molecular Weight290.43 g/mol
Exact Mass290.17
IUPAC Name1-[(2S)-2,3-dimethylbutyl]-3-[(1,1-dioxothian-4-yl)methyl]urea
SMILESCC(C)[C@H](C)CNC(=O)NCC1CCS(=O)(=O)CC1
InChIInChI=1S/C13H26N2O3S/c1-10(2)11(3)8-14-13(16)15-9-12-4-6-19(17,18)7-5-12/h10-12H,4-9H2,1-3H3,(H2,14,15,16)/t11-/m1/s1
InChIKeyYFZOHCUZSJHOKM-LLVKDONJSA-N
XLogP1.40
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(2S)-2,3-dimethylbutyl]-3-[(1,1-dioxothian-4-yl)methyl]urea with MolForge

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Related Compounds

1-[(1,1-dioxothian-4-yl)methyl]-3-[(3R)-4-methylpent-1-yn-3-yl]urea
CID 100690689
1-[(1,1-dioxothian-4-yl)methyl]-3-(2-hydroxyethyl)urea
CID 117234633
1-[[(2S,6S)-2,6-dimethyloxan-4-yl]methyl]-3-[(1,1-dioxothian-4-yl)methyl]urea
CID 100686703
1-[(1,1-dioxothiolan-3-yl)methyl]-3-(3-methyl-2-morpholin-4-ylbutyl)urea
CID 51082704
1-(3-aminopropyl)-3-[(1,1-dioxothian-4-yl)methyl]urea
CID 117234704
5-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-2-methylpentanoic acid
CID 104686590
1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-hydroxy-2-phenylethyl)urea
CID 53498206
2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylpentanamide
CID 54915645
2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylbutanamide
CID 61058403
(2S,3R)-2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-3-hydroxybutanoic acid
CID 104966175
2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide
CID 107904735
(2S)-2-amino-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide
CID 51892168

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2,3-dimethylbutyl]-3-[(1,1-dioxothian-4-yl)methyl]urea?
The IUPAC name of 1-[(2S)-2,3-dimethylbutyl]-3-[(1,1-dioxothian-4-yl)methyl]urea (CID 97244275) is 1-[(2S)-2,3-dimethylbutyl]-3-[(1,1-dioxothian-4-yl)methyl]urea.
What is the SMILES notation for 1-[(2S)-2,3-dimethylbutyl]-3-[(1,1-dioxothian-4-yl)methyl]urea?
The canonical SMILES for 1-[(2S)-2,3-dimethylbutyl]-3-[(1,1-dioxothian-4-yl)methyl]urea is CC(C)[C@H](C)CNC(=O)NCC1CCS(=O)(=O)CC1.
What is the InChIKey of 1-[(2S)-2,3-dimethylbutyl]-3-[(1,1-dioxothian-4-yl)methyl]urea?
The InChIKey is YFZOHCUZSJHOKM-LLVKDONJSA-N. The full InChI is InChI=1S/C13H26N2O3S/c1-10(2)11(3)8-14-13(16)15-9-12-4-6-19(17,18)7-5-12/h10-12H,4-9H2,1-3H3,(H2,14,15,16)/t11-/m1/s1.
What are the key properties of 1-[(2S)-2,3-dimethylbutyl]-3-[(1,1-dioxothian-4-yl)methyl]urea?
1-[(2S)-2,3-dimethylbutyl]-3-[(1,1-dioxothian-4-yl)methyl]urea has a molecular weight of 290.43 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2,3-dimethylbutyl]-3-[(1,1-dioxothian-4-yl)methyl]urea is sourced from PubChem (CID 97244275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).