hept-2-enylthiourea

C8H16N2S — CID 165175594

IUPAChept-2-enylthiourea
SMILESCCCCC=CCNC(N)=S
InChIInChI=1S/C8H16N2S/c1-2-3-4-5-6-7-10-8(9)11/h5-6H,2-4,7H2,1H3,(H3,9,10,11)
InChIKeyHUVAYGXTYVGGCG-UHFFFAOYSA-N
MW172.30 g/mol
LogP1.57
Rot. Bonds5

About hept-2-enylthiourea

hept-2-enylthiourea (PubChem CID 165175594) has the molecular formula C8H16N2S and a molecular weight of 172.30 g/mol. Its IUPAC name is hept-2-enylthiourea.

Molecular Properties

Compound Namehept-2-enylthiourea
PubChem CID165175594
Molecular FormulaC8H16N2S
Molecular Weight172.30 g/mol
Exact Mass172.10
IUPAC Namehept-2-enylthiourea
SMILESCCCCC=CCNC(N)=S
InChIInChI=1S/C8H16N2S/c1-2-3-4-5-6-7-10-8(9)11/h5-6H,2-4,7H2,1H3,(H3,9,10,11)
InChIKeyHUVAYGXTYVGGCG-UHFFFAOYSA-N
XLogP1.57
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.30
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]thiourea
CID 102430047
1-tert-butyl-3-[(E)-4-methylpent-2-enyl]thiourea
CID 21027112
Pent-2-enylthiourea
CID 53842268
Pent-3-enylthiourea
CID 53865750
1,3-Bis(but-2-enyl)thiourea
CID 57229403
1-methyl-3-[(3E,5Z)-octa-3,5,7-trienyl]thiourea
CID 59960034
3-Ethylpent-2-enylthiourea
CID 87751961
[(E)-hept-5-en-2-yl]thiourea
CID 87993449
[(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
N'-[(Z)-hex-2-enyl]-N-methylmethanediamine
CID 121420092

Frequently Asked Questions

What is the IUPAC name of hept-2-enylthiourea?
The IUPAC name of hept-2-enylthiourea (CID 165175594) is hept-2-enylthiourea.
What is the SMILES notation for hept-2-enylthiourea?
The canonical SMILES for hept-2-enylthiourea is CCCCC=CCNC(N)=S.
What is the InChIKey of hept-2-enylthiourea?
The InChIKey is HUVAYGXTYVGGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2S/c1-2-3-4-5-6-7-10-8(9)11/h5-6H,2-4,7H2,1H3,(H3,9,10,11).
What are the key properties of hept-2-enylthiourea?
hept-2-enylthiourea has a molecular weight of 172.30 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hept-2-enylthiourea is sourced from PubChem (CID 165175594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).