6-methylheptan-2-ylthiourea

C9H20N2S — CID 3868600

IUPAC6-methylheptan-2-ylthiourea
SMILESCC(C)CCCC(C)NC(N)=S
InChIInChI=1S/C9H20N2S/c1-7(2)5-4-6-8(3)11-9(10)12/h7-8H,4-6H2,1-3H3,(H3,10,11,12)
InChIKeyAUEXUZQBMAFOBJ-UHFFFAOYSA-N
MW188.34 g/mol
LogP2.03
Rot. Bonds5

About 6-methylheptan-2-ylthiourea

6-methylheptan-2-ylthiourea (PubChem CID 3868600) has the molecular formula C9H20N2S and a molecular weight of 188.34 g/mol. Its IUPAC name is 6-methylheptan-2-ylthiourea.

Molecular Properties

Compound Name6-methylheptan-2-ylthiourea
PubChem CID3868600
Molecular FormulaC9H20N2S
Molecular Weight188.34 g/mol
Exact Mass188.13
IUPAC Name6-methylheptan-2-ylthiourea
SMILESCC(C)CCCC(C)NC(N)=S
InChIInChI=1S/C9H20N2S/c1-7(2)5-4-6-8(3)11-9(10)12/h7-8H,4-6H2,1-3H3,(H3,10,11,12)
InChIKeyAUEXUZQBMAFOBJ-UHFFFAOYSA-N
XLogP2.03
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.34
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methylheptan-2-ylthiourea?
The IUPAC name of 6-methylheptan-2-ylthiourea (CID 3868600) is 6-methylheptan-2-ylthiourea.
What is the SMILES notation for 6-methylheptan-2-ylthiourea?
The canonical SMILES for 6-methylheptan-2-ylthiourea is CC(C)CCCC(C)NC(N)=S.
What is the InChIKey of 6-methylheptan-2-ylthiourea?
The InChIKey is AUEXUZQBMAFOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2S/c1-7(2)5-4-6-8(3)11-9(10)12/h7-8H,4-6H2,1-3H3,(H3,10,11,12).
What are the key properties of 6-methylheptan-2-ylthiourea?
6-methylheptan-2-ylthiourea has a molecular weight of 188.34 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylheptan-2-ylthiourea is sourced from PubChem (CID 3868600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).