1,3-bis(4-methylsulfanylbutyl)thiourea

C11H24N2S3 — CID 88559856

IUPAC1,3-bis(4-methylsulfanylbutyl)thiourea
SMILESCSCCCCNC(=S)NCCCCSC
InChIInChI=1S/C11H24N2S3/c1-15-9-5-3-7-12-11(14)13-8-4-6-10-16-2/h3-10H2,1-2H3,(H2,12,13,14)
InChIKeyXYYDGDFQEGGUTG-UHFFFAOYSA-N
MW280.53 g/mol
LogP2.74
Rot. Bonds10

About 1,3-bis(4-methylsulfanylbutyl)thiourea

1,3-bis(4-methylsulfanylbutyl)thiourea (PubChem CID 88559856) has the molecular formula C11H24N2S3 and a molecular weight of 280.53 g/mol. Its IUPAC name is 1,3-bis(4-methylsulfanylbutyl)thiourea.

Molecular Properties

Compound Name1,3-bis(4-methylsulfanylbutyl)thiourea
PubChem CID88559856
Molecular FormulaC11H24N2S3
Molecular Weight280.53 g/mol
Exact Mass280.11
IUPAC Name1,3-bis(4-methylsulfanylbutyl)thiourea
SMILESCSCCCCNC(=S)NCCCCSC
InChIInChI=1S/C11H24N2S3/c1-15-9-5-3-7-12-11(14)13-8-4-6-10-16-2/h3-10H2,1-2H3,(H2,12,13,14)
InChIKeyXYYDGDFQEGGUTG-UHFFFAOYSA-N
XLogP2.74
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.53
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-methylsulfanylbutyl)thiourea?
The IUPAC name of 1,3-bis(4-methylsulfanylbutyl)thiourea (CID 88559856) is 1,3-bis(4-methylsulfanylbutyl)thiourea.
What is the SMILES notation for 1,3-bis(4-methylsulfanylbutyl)thiourea?
The canonical SMILES for 1,3-bis(4-methylsulfanylbutyl)thiourea is CSCCCCNC(=S)NCCCCSC.
What is the InChIKey of 1,3-bis(4-methylsulfanylbutyl)thiourea?
The InChIKey is XYYDGDFQEGGUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2S3/c1-15-9-5-3-7-12-11(14)13-8-4-6-10-16-2/h3-10H2,1-2H3,(H2,12,13,14).
What are the key properties of 1,3-bis(4-methylsulfanylbutyl)thiourea?
1,3-bis(4-methylsulfanylbutyl)thiourea has a molecular weight of 280.53 g/mol, XLogP of 2.74, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-methylsulfanylbutyl)thiourea is sourced from PubChem (CID 88559856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).