4-methylpentan-2-ylthiourea

C7H16N2S — CID 43372233

IUPAC4-methylpentan-2-ylthiourea
SMILESCC(C)CC(C)NC(N)=S
InChIInChI=1S/C7H16N2S/c1-5(2)4-6(3)9-7(8)10/h5-6H,4H2,1-3H3,(H3,8,9,10)
InChIKeyUBEMTNFBIWQGSA-UHFFFAOYSA-N
MW160.29 g/mol
LogP1.25
Rot. Bonds3

About 4-methylpentan-2-ylthiourea

4-methylpentan-2-ylthiourea (PubChem CID 43372233) has the molecular formula C7H16N2S and a molecular weight of 160.29 g/mol. Its IUPAC name is 4-methylpentan-2-ylthiourea.

Molecular Properties

Compound Name4-methylpentan-2-ylthiourea
PubChem CID43372233
Molecular FormulaC7H16N2S
Molecular Weight160.29 g/mol
Exact Mass160.10
IUPAC Name4-methylpentan-2-ylthiourea
SMILESCC(C)CC(C)NC(N)=S
InChIInChI=1S/C7H16N2S/c1-5(2)4-6(3)9-7(8)10/h5-6H,4H2,1-3H3,(H3,8,9,10)
InChIKeyUBEMTNFBIWQGSA-UHFFFAOYSA-N
XLogP1.25
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.29
LogP ≤ 51.25
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 4-methylpentan-2-ylthiourea?
The IUPAC name of 4-methylpentan-2-ylthiourea (CID 43372233) is 4-methylpentan-2-ylthiourea.
What is the SMILES notation for 4-methylpentan-2-ylthiourea?
The canonical SMILES for 4-methylpentan-2-ylthiourea is CC(C)CC(C)NC(N)=S.
What is the InChIKey of 4-methylpentan-2-ylthiourea?
The InChIKey is UBEMTNFBIWQGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2S/c1-5(2)4-6(3)9-7(8)10/h5-6H,4H2,1-3H3,(H3,8,9,10).
What are the key properties of 4-methylpentan-2-ylthiourea?
4-methylpentan-2-ylthiourea has a molecular weight of 160.29 g/mol, XLogP of 1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentan-2-ylthiourea is sourced from PubChem (CID 43372233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).