hex-2-enylthiourea

C7H14N2S — CID 154101068

IUPAChex-2-enylthiourea
SMILESCCCC=CCNC(N)=S
InChIInChI=1S/C7H14N2S/c1-2-3-4-5-6-9-7(8)10/h4-5H,2-3,6H2,1H3,(H3,8,9,10)
InChIKeySZOVREHVKQSZRH-UHFFFAOYSA-N
MW158.27 g/mol
LogP1.18
Rot. Bonds4

About hex-2-enylthiourea

hex-2-enylthiourea (PubChem CID 154101068) has the molecular formula C7H14N2S and a molecular weight of 158.27 g/mol. Its IUPAC name is hex-2-enylthiourea.

Molecular Properties

Compound Namehex-2-enylthiourea
PubChem CID154101068
Molecular FormulaC7H14N2S
Molecular Weight158.27 g/mol
Exact Mass158.09
IUPAC Namehex-2-enylthiourea
SMILESCCCC=CCNC(N)=S
InChIInChI=1S/C7H14N2S/c1-2-3-4-5-6-9-7(8)10/h4-5H,2-3,6H2,1H3,(H3,8,9,10)
InChIKeySZOVREHVKQSZRH-UHFFFAOYSA-N
XLogP1.18
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.27
LogP ≤ 51.18
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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Related Compounds

Methylallylisothioharnstoff
CID 53647511
Pent-1-en-3-ylthiourea
CID 20228511
(But-3-EN-2-YL)thiourea
CID 20228527
Pent-2-enylthiourea
CID 53842268
Pent-3-enylthiourea
CID 53865750
[(E)-but-2-enyl]thiourea
CID 87238288
3-Ethylpent-2-enylthiourea
CID 87751961
[(E)-pent-3-enyl]thiourea
CID 88291536
[(E)-pent-2-enyl]thiourea
CID 88291614
1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methylthiourea
CID 88939449
1-(3,7-Dimethylocta-2,6-dienyl)-3-methylthiourea
CID 123622745
1-But-2-enyl-3-methylthiourea
CID 137318657

Frequently Asked Questions

What is the IUPAC name of hex-2-enylthiourea?
The IUPAC name of hex-2-enylthiourea (CID 154101068) is hex-2-enylthiourea.
What is the SMILES notation for hex-2-enylthiourea?
The canonical SMILES for hex-2-enylthiourea is CCCC=CCNC(N)=S.
What is the InChIKey of hex-2-enylthiourea?
The InChIKey is SZOVREHVKQSZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2S/c1-2-3-4-5-6-9-7(8)10/h4-5H,2-3,6H2,1H3,(H3,8,9,10).
What are the key properties of hex-2-enylthiourea?
hex-2-enylthiourea has a molecular weight of 158.27 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hex-2-enylthiourea is sourced from PubChem (CID 154101068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).