1-butyl-3-(3-methylsulfinylbutyl)thiourea

C10H22N2OS2 — CID 116510234

IUPAC1-butyl-3-(3-methylsulfinylbutyl)thiourea
SMILESCCCCNC(=S)NCCC(C)S(C)=O
InChIInChI=1S/C10H22N2OS2/c1-4-5-7-11-10(14)12-8-6-9(2)15(3)13/h9H,4-8H2,1-3H3,(H2,11,12,14)
InChIKeyCDEIVONJAHFIIM-UHFFFAOYSA-N
MW250.43 g/mol
LogP1.41
Rot. Bonds7

About 1-butyl-3-(3-methylsulfinylbutyl)thiourea

1-butyl-3-(3-methylsulfinylbutyl)thiourea (PubChem CID 116510234) has the molecular formula C10H22N2OS2 and a molecular weight of 250.43 g/mol. Its IUPAC name is 1-butyl-3-(3-methylsulfinylbutyl)thiourea.

Molecular Properties

Compound Name1-butyl-3-(3-methylsulfinylbutyl)thiourea
PubChem CID116510234
Molecular FormulaC10H22N2OS2
Molecular Weight250.43 g/mol
Exact Mass250.12
IUPAC Name1-butyl-3-(3-methylsulfinylbutyl)thiourea
SMILESCCCCNC(=S)NCCC(C)S(C)=O
InChIInChI=1S/C10H22N2OS2/c1-4-5-7-11-10(14)12-8-6-9(2)15(3)13/h9H,4-8H2,1-3H3,(H2,11,12,14)
InChIKeyCDEIVONJAHFIIM-UHFFFAOYSA-N
XLogP1.41
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.43
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methylsulfinylbutyl)-3-propylthiourea
CID 116510232
2-carbamothioyl-N-(3-methylsulfinylbutyl)pentanamide
CID 113490493
1-butyl-3-heptylthiourea
CID 19650868
1-butyl-3-heptan-2-ylthiourea
CID 19650957
2-amino-N-(3-methylsulfinylbutyl)butanamide
CID 115734815
1-butyl-3-(3-hydroxypropyl)thiourea
CID 127063787
1-butyl-3-(butylcarbamothioylamino)thiourea
CID 5386096
N-(3-methylsulfinylbutyl)heptan-4-amine
CID 115894411
2-[3-methylsulfinylbutylcarbamoyl(propan-2-yl)amino]acetic acid
CID 113490727
1-butyl-3-(3,3-dimethylbutyl)thiourea
CID 115580660
(2R)-2-(3-methylsulfinylbutylcarbamoylamino)propanoic acid
CID 104866570
N-(3-methylbutyl)-2-(3-methylsulfinylbutylamino)propanamide
CID 113490444

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(3-methylsulfinylbutyl)thiourea?
The IUPAC name of 1-butyl-3-(3-methylsulfinylbutyl)thiourea (CID 116510234) is 1-butyl-3-(3-methylsulfinylbutyl)thiourea.
What is the SMILES notation for 1-butyl-3-(3-methylsulfinylbutyl)thiourea?
The canonical SMILES for 1-butyl-3-(3-methylsulfinylbutyl)thiourea is CCCCNC(=S)NCCC(C)S(C)=O.
What is the InChIKey of 1-butyl-3-(3-methylsulfinylbutyl)thiourea?
The InChIKey is CDEIVONJAHFIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2OS2/c1-4-5-7-11-10(14)12-8-6-9(2)15(3)13/h9H,4-8H2,1-3H3,(H2,11,12,14).
What are the key properties of 1-butyl-3-(3-methylsulfinylbutyl)thiourea?
1-butyl-3-(3-methylsulfinylbutyl)thiourea has a molecular weight of 250.43 g/mol, XLogP of 1.41, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(3-methylsulfinylbutyl)thiourea is sourced from PubChem (CID 116510234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).