1-ethyl-3-prop-2-enylthiourea

C6H12N2S — CID 3034598

IUPAC1-ethyl-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NCC
InChIInChI=1S/C6H12N2S/c1-3-5-8-6(9)7-4-2/h3H,1,4-5H2,2H3,(H2,7,8,9)
InChIKeyMMNIUSWSBKDYQT-UHFFFAOYSA-N
MW144.24 g/mol
LogP0.66
Rot. Bonds3

About 1-ethyl-3-prop-2-enylthiourea

1-ethyl-3-prop-2-enylthiourea (PubChem CID 3034598) has the molecular formula C6H12N2S and a molecular weight of 144.24 g/mol. Its IUPAC name is 1-ethyl-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-ethyl-3-prop-2-enylthiourea
PubChem CID3034598
Molecular FormulaC6H12N2S
Molecular Weight144.24 g/mol
Exact Mass144.07
IUPAC Name1-ethyl-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NCC
InChIInChI=1S/C6H12N2S/c1-3-5-8-6(9)7-4-2/h3H,1,4-5H2,2H3,(H2,7,8,9)
InChIKeyMMNIUSWSBKDYQT-UHFFFAOYSA-N
XLogP0.66
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.24
LogP ≤ 50.66
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 1-ethyl-3-prop-2-enylthiourea?
The IUPAC name of 1-ethyl-3-prop-2-enylthiourea (CID 3034598) is 1-ethyl-3-prop-2-enylthiourea.
What is the SMILES notation for 1-ethyl-3-prop-2-enylthiourea?
The canonical SMILES for 1-ethyl-3-prop-2-enylthiourea is C=CCNC(=S)NCC.
What is the InChIKey of 1-ethyl-3-prop-2-enylthiourea?
The InChIKey is MMNIUSWSBKDYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2S/c1-3-5-8-6(9)7-4-2/h3H,1,4-5H2,2H3,(H2,7,8,9).
What are the key properties of 1-ethyl-3-prop-2-enylthiourea?
1-ethyl-3-prop-2-enylthiourea has a molecular weight of 144.24 g/mol, XLogP of 0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-prop-2-enylthiourea is sourced from PubChem (CID 3034598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).