1-(3-methylsulfinylbutyl)-3-propylthiourea

C9H20N2OS2 — CID 116510232

IUPAC1-(3-methylsulfinylbutyl)-3-propylthiourea
SMILESCCCNC(=S)NCCC(C)S(C)=O
InChIInChI=1S/C9H20N2OS2/c1-4-6-10-9(13)11-7-5-8(2)14(3)12/h8H,4-7H2,1-3H3,(H2,10,11,13)
InChIKeyXYZAZHIUJTZTBE-UHFFFAOYSA-N
MW236.41 g/mol
LogP1.02
Rot. Bonds6

About 1-(3-methylsulfinylbutyl)-3-propylthiourea

1-(3-methylsulfinylbutyl)-3-propylthiourea (PubChem CID 116510232) has the molecular formula C9H20N2OS2 and a molecular weight of 236.41 g/mol. Its IUPAC name is 1-(3-methylsulfinylbutyl)-3-propylthiourea.

Molecular Properties

Compound Name1-(3-methylsulfinylbutyl)-3-propylthiourea
PubChem CID116510232
Molecular FormulaC9H20N2OS2
Molecular Weight236.41 g/mol
Exact Mass236.10
IUPAC Name1-(3-methylsulfinylbutyl)-3-propylthiourea
SMILESCCCNC(=S)NCCC(C)S(C)=O
InChIInChI=1S/C9H20N2OS2/c1-4-6-10-9(13)11-7-5-8(2)14(3)12/h8H,4-7H2,1-3H3,(H2,10,11,13)
InChIKeyXYZAZHIUJTZTBE-UHFFFAOYSA-N
XLogP1.02
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.41
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-(3-methylsulfinylbutyl)thiourea
CID 116510234
2-carbamothioyl-N-(3-methylsulfinylbutyl)pentanamide
CID 113490493
1-cyclopentyl-3-(3-methylsulfinylbutyl)thiourea
CID 116510241
(2S)-2-amino-N-(3-methylsulfinylbutyl)propanamide
CID 103798205
2-amino-N-(3-methylsulfinylbutyl)butanamide
CID 115734815
1,1-dimethyl-3-(3-methylsulfinylbutyl)urea
CID 115729496
N-(3-methylsulfinylbutyl)heptan-4-amine
CID 115894411
1-[(2S)-2-hydroxypropyl]-3-propylthiourea
CID 131211878
N-(3-methylbutyl)-2-(3-methylsulfinylbutylamino)propanamide
CID 113490444
(2R)-2-(3-methylsulfinylbutylcarbamoylamino)propanoic acid
CID 104866570
1-(2-hydroxyethyl)-3-propylthiourea
CID 2824653
(2S)-3-methyl-2-(3-methylsulfinylbutylcarbamoylamino)pentanoic acid
CID 104866572

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfinylbutyl)-3-propylthiourea?
The IUPAC name of 1-(3-methylsulfinylbutyl)-3-propylthiourea (CID 116510232) is 1-(3-methylsulfinylbutyl)-3-propylthiourea.
What is the SMILES notation for 1-(3-methylsulfinylbutyl)-3-propylthiourea?
The canonical SMILES for 1-(3-methylsulfinylbutyl)-3-propylthiourea is CCCNC(=S)NCCC(C)S(C)=O.
What is the InChIKey of 1-(3-methylsulfinylbutyl)-3-propylthiourea?
The InChIKey is XYZAZHIUJTZTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2OS2/c1-4-6-10-9(13)11-7-5-8(2)14(3)12/h8H,4-7H2,1-3H3,(H2,10,11,13).
What are the key properties of 1-(3-methylsulfinylbutyl)-3-propylthiourea?
1-(3-methylsulfinylbutyl)-3-propylthiourea has a molecular weight of 236.41 g/mol, XLogP of 1.02, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfinylbutyl)-3-propylthiourea is sourced from PubChem (CID 116510232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).