1-(3-methylsulfinylpropyl)-3-propan-2-ylthiourea

C8H18N2OS2 — CID 116510209

IUPAC1-(3-methylsulfinylpropyl)-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NCCCS(C)=O
InChIInChI=1S/C8H18N2OS2/c1-7(2)10-8(12)9-5-4-6-13(3)11/h7H,4-6H2,1-3H3,(H2,9,10,12)
InChIKeyKJOGEDIWMUEJTQ-UHFFFAOYSA-N
MW222.38 g/mol
LogP0.63
Rot. Bonds5

About 1-(3-methylsulfinylpropyl)-3-propan-2-ylthiourea

1-(3-methylsulfinylpropyl)-3-propan-2-ylthiourea (PubChem CID 116510209) has the molecular formula C8H18N2OS2 and a molecular weight of 222.38 g/mol. Its IUPAC name is 1-(3-methylsulfinylpropyl)-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-(3-methylsulfinylpropyl)-3-propan-2-ylthiourea
PubChem CID116510209
Molecular FormulaC8H18N2OS2
Molecular Weight222.38 g/mol
Exact Mass222.09
IUPAC Name1-(3-methylsulfinylpropyl)-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NCCCS(C)=O
InChIInChI=1S/C8H18N2OS2/c1-7(2)10-8(12)9-5-4-6-13(3)11/h7H,4-6H2,1-3H3,(H2,9,10,12)
InChIKeyKJOGEDIWMUEJTQ-UHFFFAOYSA-N
XLogP0.63
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.38
LogP ≤ 50.63
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-decyl-3-propan-2-ylthiourea
CID 17268723
3-methylsulfinyl-N-propan-2-ylpropan-1-amine
CID 64655620
4-methylsulfinylbutylcarbamodithioic acid
CID 126668836
1-(2-methoxyethyl)-3-(4-methylsulfinylbutan-2-yl)thiourea
CID 116510261
4-methylsulfinylbutylthiourea
CID 72679285
1-ethyl-3-(4-methylsulfinylbutan-2-yl)thiourea
CID 116510263
1-(3-ethoxypropyl)-3-(1-methylsulfinylpropan-2-yl)thiourea
CID 116510199
methyl 3-(propan-2-ylcarbamothioylamino)propanoate
CID 115577210
2-amino-3-methyl-N-(3-methylsulfinylpropyl)pentanamide
CID 115739288
O-ethyl N-(4-methylsulfinylbutyl)carbamothioate
CID 87106440
1-[2-(diethylamino)ethyl]-3-propan-2-ylthiourea
CID 44757629
1-[3-(4-methylpyrazol-1-yl)propyl]-3-propan-2-ylthiourea
CID 19573005

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfinylpropyl)-3-propan-2-ylthiourea?
The IUPAC name of 1-(3-methylsulfinylpropyl)-3-propan-2-ylthiourea (CID 116510209) is 1-(3-methylsulfinylpropyl)-3-propan-2-ylthiourea.
What is the SMILES notation for 1-(3-methylsulfinylpropyl)-3-propan-2-ylthiourea?
The canonical SMILES for 1-(3-methylsulfinylpropyl)-3-propan-2-ylthiourea is CC(C)NC(=S)NCCCS(C)=O.
What is the InChIKey of 1-(3-methylsulfinylpropyl)-3-propan-2-ylthiourea?
The InChIKey is KJOGEDIWMUEJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2OS2/c1-7(2)10-8(12)9-5-4-6-13(3)11/h7H,4-6H2,1-3H3,(H2,9,10,12).
What are the key properties of 1-(3-methylsulfinylpropyl)-3-propan-2-ylthiourea?
1-(3-methylsulfinylpropyl)-3-propan-2-ylthiourea has a molecular weight of 222.38 g/mol, XLogP of 0.63, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfinylpropyl)-3-propan-2-ylthiourea is sourced from PubChem (CID 116510209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).