3-butyl-1,1-bis(methylsulfinyl)thiourea

C7H16N2O2S3 — CID 134812909

IUPAC3-butyl-1,1-bis(methylsulfinyl)thiourea
SMILESCCCCNC(=S)N(S(C)=O)S(C)=O
InChIInChI=1S/C7H16N2O2S3/c1-4-5-6-8-7(12)9(13(2)10)14(3)11/h4-6H2,1-3H3,(H,8,12)
InChIKeyXQLCAFZRKVHMAW-UHFFFAOYSA-N
MW256.42 g/mol
LogP0.55
Rot. Bonds5

About 3-butyl-1,1-bis(methylsulfinyl)thiourea

3-butyl-1,1-bis(methylsulfinyl)thiourea (PubChem CID 134812909) has the molecular formula C7H16N2O2S3 and a molecular weight of 256.42 g/mol. Its IUPAC name is 3-butyl-1,1-bis(methylsulfinyl)thiourea.

Molecular Properties

Compound Name3-butyl-1,1-bis(methylsulfinyl)thiourea
PubChem CID134812909
Molecular FormulaC7H16N2O2S3
Molecular Weight256.42 g/mol
Exact Mass256.04
IUPAC Name3-butyl-1,1-bis(methylsulfinyl)thiourea
SMILESCCCCNC(=S)N(S(C)=O)S(C)=O
InChIInChI=1S/C7H16N2O2S3/c1-4-5-6-8-7(12)9(13(2)10)14(3)11/h4-6H2,1-3H3,(H,8,12)
InChIKeyXQLCAFZRKVHMAW-UHFFFAOYSA-N
XLogP0.55
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.42
LogP ≤ 50.55
H-Bond Donors ≤ 51
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 3-butyl-1,1-bis(methylsulfinyl)thiourea?
The IUPAC name of 3-butyl-1,1-bis(methylsulfinyl)thiourea (CID 134812909) is 3-butyl-1,1-bis(methylsulfinyl)thiourea.
What is the SMILES notation for 3-butyl-1,1-bis(methylsulfinyl)thiourea?
The canonical SMILES for 3-butyl-1,1-bis(methylsulfinyl)thiourea is CCCCNC(=S)N(S(C)=O)S(C)=O.
What is the InChIKey of 3-butyl-1,1-bis(methylsulfinyl)thiourea?
The InChIKey is XQLCAFZRKVHMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2O2S3/c1-4-5-6-8-7(12)9(13(2)10)14(3)11/h4-6H2,1-3H3,(H,8,12).
What are the key properties of 3-butyl-1,1-bis(methylsulfinyl)thiourea?
3-butyl-1,1-bis(methylsulfinyl)thiourea has a molecular weight of 256.42 g/mol, XLogP of 0.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1,1-bis(methylsulfinyl)thiourea is sourced from PubChem (CID 134812909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).