1-ethyl-1-hex-2-enylthiourea

C9H18N2S — CID 165175591

IUPAC1-ethyl-1-hex-2-enylthiourea
SMILESCCCC=CCN(CC)C(N)=S
InChIInChI=1S/C9H18N2S/c1-3-5-6-7-8-11(4-2)9(10)12/h6-7H,3-5,8H2,1-2H3,(H2,10,12)
InChIKeyBPJGVNCMVZSAIK-UHFFFAOYSA-N
MW186.32 g/mol
LogP1.91
Rot. Bonds5

About 1-ethyl-1-hex-2-enylthiourea

1-ethyl-1-hex-2-enylthiourea (PubChem CID 165175591) has the molecular formula C9H18N2S and a molecular weight of 186.32 g/mol. Its IUPAC name is 1-ethyl-1-hex-2-enylthiourea.

Molecular Properties

Compound Name1-ethyl-1-hex-2-enylthiourea
PubChem CID165175591
Molecular FormulaC9H18N2S
Molecular Weight186.32 g/mol
Exact Mass186.12
IUPAC Name1-ethyl-1-hex-2-enylthiourea
SMILESCCCC=CCN(CC)C(N)=S
InChIInChI=1S/C9H18N2S/c1-3-5-6-7-8-11(4-2)9(10)12/h6-7H,3-5,8H2,1-2H3,(H2,10,12)
InChIKeyBPJGVNCMVZSAIK-UHFFFAOYSA-N
XLogP1.91
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 51.91
H-Bond Donors ≤ 51
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

3,6-dihydro-2H-pyridine-1-carbothioamide
CID 5110820
Hex-2-enylthiourea
CID 154101068
1-Non-2-enyl-1-propan-2-ylthiourea
CID 165175590
1-Ethyl-1-(4-methylpent-2-enyl)thiourea
CID 165175592
Hept-2-enylthiourea
CID 165175594
1-Methyl-1-pent-2-enylthiourea
CID 165175596

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-hex-2-enylthiourea?
The IUPAC name of 1-ethyl-1-hex-2-enylthiourea (CID 165175591) is 1-ethyl-1-hex-2-enylthiourea.
What is the SMILES notation for 1-ethyl-1-hex-2-enylthiourea?
The canonical SMILES for 1-ethyl-1-hex-2-enylthiourea is CCCC=CCN(CC)C(N)=S.
What is the InChIKey of 1-ethyl-1-hex-2-enylthiourea?
The InChIKey is BPJGVNCMVZSAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2S/c1-3-5-6-7-8-11(4-2)9(10)12/h6-7H,3-5,8H2,1-2H3,(H2,10,12).
What are the key properties of 1-ethyl-1-hex-2-enylthiourea?
1-ethyl-1-hex-2-enylthiourea has a molecular weight of 186.32 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-hex-2-enylthiourea is sourced from PubChem (CID 165175591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).