[4-methylsulfanyl-1-oxo-1-(3-oxo-1,4-diazepan-1-yl)butan-2-yl]urea

C11H20N4O3S — CID 62897597

IUPAC[4-methylsulfanyl-1-oxo-1-(3-oxo-1,4-diazepan-1-yl)butan-2-yl]urea
SMILESCSCCC(NC(N)=O)C(=O)N1CCCNC(=O)C1
InChIInChI=1S/C11H20N4O3S/c1-19-6-3-8(14-11(12)18)10(17)15-5-2-4-13-9(16)7-15/h8H,2-7H2,1H3,(H,13,16)(H3,12,14,18)
InChIKeyROQVTXWAQLYTGU-UHFFFAOYSA-N
MW288.37 g/mol
LogP-0.88
Rot. Bonds5

About [4-methylsulfanyl-1-oxo-1-(3-oxo-1,4-diazepan-1-yl)butan-2-yl]urea

[4-methylsulfanyl-1-oxo-1-(3-oxo-1,4-diazepan-1-yl)butan-2-yl]urea (PubChem CID 62897597) has the molecular formula C11H20N4O3S and a molecular weight of 288.37 g/mol. Its IUPAC name is [4-methylsulfanyl-1-oxo-1-(3-oxo-1,4-diazepan-1-yl)butan-2-yl]urea.

Molecular Properties

Compound Name[4-methylsulfanyl-1-oxo-1-(3-oxo-1,4-diazepan-1-yl)butan-2-yl]urea
PubChem CID62897597
Molecular FormulaC11H20N4O3S
Molecular Weight288.37 g/mol
Exact Mass288.13
IUPAC Name[4-methylsulfanyl-1-oxo-1-(3-oxo-1,4-diazepan-1-yl)butan-2-yl]urea
SMILESCSCCC(NC(N)=O)C(=O)N1CCCNC(=O)C1
InChIInChI=1S/C11H20N4O3S/c1-19-6-3-8(14-11(12)18)10(17)15-5-2-4-13-9(16)7-15/h8H,2-7H2,1H3,(H,13,16)(H3,12,14,18)
InChIKeyROQVTXWAQLYTGU-UHFFFAOYSA-N
XLogP-0.88
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 5-0.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [4-methylsulfanyl-1-oxo-1-(3-oxo-1,4-diazepan-1-yl)butan-2-yl]urea with MolForge

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Launch Full Analysis

Related Compounds

(4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)urea
CID 60634739
N-[4-methylsulfanyl-1-oxo-1-(3-oxopiperazin-1-yl)butan-2-yl]ethanesulfonamide
CID 62849678
4-[3-(ethylamino)-2-methylpropanoyl]-1,4-diazepan-2-one
CID 65366124
4-(5-amino-2-methylpentanoyl)piperazin-2-one
CID 104683524
2-[4-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]piperazin-1-yl]acetic acid
CID 43521348
[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]urea
CID 9339131
[1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
CID 112627501
4-(2-amino-4-methylpentanoyl)-1,4-diazepan-2-one
CID 65366224
[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
CID 9496577
methyl 4-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]morpholine-2-carboxylate
CID 78926794
[(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
CID 9262570
[(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
CID 9262573

Frequently Asked Questions

What is the IUPAC name of [4-methylsulfanyl-1-oxo-1-(3-oxo-1,4-diazepan-1-yl)butan-2-yl]urea?
The IUPAC name of [4-methylsulfanyl-1-oxo-1-(3-oxo-1,4-diazepan-1-yl)butan-2-yl]urea (CID 62897597) is [4-methylsulfanyl-1-oxo-1-(3-oxo-1,4-diazepan-1-yl)butan-2-yl]urea.
What is the SMILES notation for [4-methylsulfanyl-1-oxo-1-(3-oxo-1,4-diazepan-1-yl)butan-2-yl]urea?
The canonical SMILES for [4-methylsulfanyl-1-oxo-1-(3-oxo-1,4-diazepan-1-yl)butan-2-yl]urea is CSCCC(NC(N)=O)C(=O)N1CCCNC(=O)C1.
What is the InChIKey of [4-methylsulfanyl-1-oxo-1-(3-oxo-1,4-diazepan-1-yl)butan-2-yl]urea?
The InChIKey is ROQVTXWAQLYTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O3S/c1-19-6-3-8(14-11(12)18)10(17)15-5-2-4-13-9(16)7-15/h8H,2-7H2,1H3,(H,13,16)(H3,12,14,18).
What are the key properties of [4-methylsulfanyl-1-oxo-1-(3-oxo-1,4-diazepan-1-yl)butan-2-yl]urea?
[4-methylsulfanyl-1-oxo-1-(3-oxo-1,4-diazepan-1-yl)butan-2-yl]urea has a molecular weight of 288.37 g/mol, XLogP of -0.88, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methylsulfanyl-1-oxo-1-(3-oxo-1,4-diazepan-1-yl)butan-2-yl]urea is sourced from PubChem (CID 62897597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).