1-(3-ethylpent-1-yn-3-yl)-3-methylthiourea

C9H16N2S — CID 19711744

IUPAC1-(3-ethylpent-1-yn-3-yl)-3-methylthiourea
SMILESC#CC(CC)(CC)NC(=S)NC
InChIInChI=1S/C9H16N2S/c1-5-9(6-2,7-3)11-8(12)10-4/h1H,6-7H2,2-4H3,(H2,10,11,12)
InChIKeyHYZXMIBFKIFVSU-UHFFFAOYSA-N
MW184.31 g/mol
LogP1.27
Rot. Bonds3

About 1-(3-ethylpent-1-yn-3-yl)-3-methylthiourea

1-(3-ethylpent-1-yn-3-yl)-3-methylthiourea (PubChem CID 19711744) has the molecular formula C9H16N2S and a molecular weight of 184.31 g/mol. Its IUPAC name is 1-(3-ethylpent-1-yn-3-yl)-3-methylthiourea.

Molecular Properties

Compound Name1-(3-ethylpent-1-yn-3-yl)-3-methylthiourea
PubChem CID19711744
Molecular FormulaC9H16N2S
Molecular Weight184.31 g/mol
Exact Mass184.10
IUPAC Name1-(3-ethylpent-1-yn-3-yl)-3-methylthiourea
SMILESC#CC(CC)(CC)NC(=S)NC
InChIInChI=1S/C9H16N2S/c1-5-9(6-2,7-3)11-8(12)10-4/h1H,6-7H2,2-4H3,(H2,10,11,12)
InChIKeyHYZXMIBFKIFVSU-UHFFFAOYSA-N
XLogP1.27
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.31
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylpent-1-yn-3-yl)-3-methylthiourea?
The IUPAC name of 1-(3-ethylpent-1-yn-3-yl)-3-methylthiourea (CID 19711744) is 1-(3-ethylpent-1-yn-3-yl)-3-methylthiourea.
What is the SMILES notation for 1-(3-ethylpent-1-yn-3-yl)-3-methylthiourea?
The canonical SMILES for 1-(3-ethylpent-1-yn-3-yl)-3-methylthiourea is C#CC(CC)(CC)NC(=S)NC.
What is the InChIKey of 1-(3-ethylpent-1-yn-3-yl)-3-methylthiourea?
The InChIKey is HYZXMIBFKIFVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S/c1-5-9(6-2,7-3)11-8(12)10-4/h1H,6-7H2,2-4H3,(H2,10,11,12).
What are the key properties of 1-(3-ethylpent-1-yn-3-yl)-3-methylthiourea?
1-(3-ethylpent-1-yn-3-yl)-3-methylthiourea has a molecular weight of 184.31 g/mol, XLogP of 1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylpent-1-yn-3-yl)-3-methylthiourea is sourced from PubChem (CID 19711744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).