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

C8H18N2S2 — CID 43384626

IUPAC1-(3-methylsulfanylpropyl)-3-propan-2-ylthiourea
SMILESCSCCCNC(=S)NC(C)C
InChIInChI=1S/C8H18N2S2/c1-7(2)10-8(11)9-5-4-6-12-3/h7H,4-6H2,1-3H3,(H2,9,10,11)
InChIKeySVGSISUDFLRGCK-UHFFFAOYSA-N
MW206.38 g/mol
LogP1.61
Rot. Bonds5

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

1-(3-methylsulfanylpropyl)-3-propan-2-ylthiourea (PubChem CID 43384626) has the molecular formula C8H18N2S2 and a molecular weight of 206.38 g/mol. Its IUPAC name is 1-(3-methylsulfanylpropyl)-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-(3-methylsulfanylpropyl)-3-propan-2-ylthiourea
PubChem CID43384626
Molecular FormulaC8H18N2S2
Molecular Weight206.38 g/mol
Exact Mass206.09
IUPAC Name1-(3-methylsulfanylpropyl)-3-propan-2-ylthiourea
SMILESCSCCCNC(=S)NC(C)C
InChIInChI=1S/C8H18N2S2/c1-7(2)10-8(11)9-5-4-6-12-3/h7H,4-6H2,1-3H3,(H2,9,10,11)
InChIKeySVGSISUDFLRGCK-UHFFFAOYSA-N
XLogP1.61
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.38
LogP ≤ 51.61
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfanylpropyl)-3-propan-2-ylthiourea?
The IUPAC name of 1-(3-methylsulfanylpropyl)-3-propan-2-ylthiourea (CID 43384626) is 1-(3-methylsulfanylpropyl)-3-propan-2-ylthiourea.
What is the SMILES notation for 1-(3-methylsulfanylpropyl)-3-propan-2-ylthiourea?
The canonical SMILES for 1-(3-methylsulfanylpropyl)-3-propan-2-ylthiourea is CSCCCNC(=S)NC(C)C.
What is the InChIKey of 1-(3-methylsulfanylpropyl)-3-propan-2-ylthiourea?
The InChIKey is SVGSISUDFLRGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2S2/c1-7(2)10-8(11)9-5-4-6-12-3/h7H,4-6H2,1-3H3,(H2,9,10,11).
What are the key properties of 1-(3-methylsulfanylpropyl)-3-propan-2-ylthiourea?
1-(3-methylsulfanylpropyl)-3-propan-2-ylthiourea has a molecular weight of 206.38 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfanylpropyl)-3-propan-2-ylthiourea is sourced from PubChem (CID 43384626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).