hept-5-en-2-ylthiourea

C8H16N2S — CID 154076217

IUPAChept-5-en-2-ylthiourea
SMILESCC=CCCC(C)NC(N)=S
InChIInChI=1S/C8H16N2S/c1-3-4-5-6-7(2)10-8(9)11/h3-4,7H,5-6H2,1-2H3,(H3,9,10,11)
InChIKeyCVYBPRJHBHICPG-UHFFFAOYSA-N
MW172.30 g/mol
LogP1.56
Rot. Bonds4

About hept-5-en-2-ylthiourea

hept-5-en-2-ylthiourea (PubChem CID 154076217) has the molecular formula C8H16N2S and a molecular weight of 172.30 g/mol. Its IUPAC name is hept-5-en-2-ylthiourea.

Molecular Properties

Compound Namehept-5-en-2-ylthiourea
PubChem CID154076217
Molecular FormulaC8H16N2S
Molecular Weight172.30 g/mol
Exact Mass172.10
IUPAC Namehept-5-en-2-ylthiourea
SMILESCC=CCCC(C)NC(N)=S
InChIInChI=1S/C8H16N2S/c1-3-4-5-6-7(2)10-8(9)11/h3-4,7H,5-6H2,1-2H3,(H3,9,10,11)
InChIKeyCVYBPRJHBHICPG-UHFFFAOYSA-N
XLogP1.56
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.30
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hept-5-en-2-ylthiourea?
The IUPAC name of hept-5-en-2-ylthiourea (CID 154076217) is hept-5-en-2-ylthiourea.
What is the SMILES notation for hept-5-en-2-ylthiourea?
The canonical SMILES for hept-5-en-2-ylthiourea is CC=CCCC(C)NC(N)=S.
What is the InChIKey of hept-5-en-2-ylthiourea?
The InChIKey is CVYBPRJHBHICPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2S/c1-3-4-5-6-7(2)10-8(9)11/h3-4,7H,5-6H2,1-2H3,(H3,9,10,11).
What are the key properties of hept-5-en-2-ylthiourea?
hept-5-en-2-ylthiourea has a molecular weight of 172.30 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hept-5-en-2-ylthiourea is sourced from PubChem (CID 154076217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).