4-methylpentylthiourea

C7H16N2S — CID 63004230

IUPAC4-methylpentylthiourea
SMILESCC(C)CCCNC(N)=S
InChIInChI=1S/C7H16N2S/c1-6(2)4-3-5-9-7(8)10/h6H,3-5H2,1-2H3,(H3,8,9,10)
InChIKeyACOKUIVYWCCUMN-UHFFFAOYSA-N
MW160.29 g/mol
LogP1.26
Rot. Bonds4

About 4-methylpentylthiourea

4-methylpentylthiourea (PubChem CID 63004230) has the molecular formula C7H16N2S and a molecular weight of 160.29 g/mol. Its IUPAC name is 4-methylpentylthiourea.

Molecular Properties

Compound Name4-methylpentylthiourea
PubChem CID63004230
Molecular FormulaC7H16N2S
Molecular Weight160.29 g/mol
Exact Mass160.10
IUPAC Name4-methylpentylthiourea
SMILESCC(C)CCCNC(N)=S
InChIInChI=1S/C7H16N2S/c1-6(2)4-3-5-9-7(8)10/h6H,3-5H2,1-2H3,(H3,8,9,10)
InChIKeyACOKUIVYWCCUMN-UHFFFAOYSA-N
XLogP1.26
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.29
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 4-methylpentylthiourea?
The IUPAC name of 4-methylpentylthiourea (CID 63004230) is 4-methylpentylthiourea.
What is the SMILES notation for 4-methylpentylthiourea?
The canonical SMILES for 4-methylpentylthiourea is CC(C)CCCNC(N)=S.
What is the InChIKey of 4-methylpentylthiourea?
The InChIKey is ACOKUIVYWCCUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2S/c1-6(2)4-3-5-9-7(8)10/h6H,3-5H2,1-2H3,(H3,8,9,10).
What are the key properties of 4-methylpentylthiourea?
4-methylpentylthiourea has a molecular weight of 160.29 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentylthiourea is sourced from PubChem (CID 63004230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).