1-(2-methylbutan-2-yl)-3-prop-2-enylthiourea

C9H18N2S — CID 19652813

IUPAC1-(2-methylbutan-2-yl)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NC(C)(C)CC
InChIInChI=1S/C9H18N2S/c1-5-7-10-8(12)11-9(3,4)6-2/h5H,1,6-7H2,2-4H3,(H2,10,11,12)
InChIKeyWGBXAHLAFVZHDN-UHFFFAOYSA-N
MW186.32 g/mol
LogP1.83
Rot. Bonds4

About 1-(2-methylbutan-2-yl)-3-prop-2-enylthiourea

1-(2-methylbutan-2-yl)-3-prop-2-enylthiourea (PubChem CID 19652813) has the molecular formula C9H18N2S and a molecular weight of 186.32 g/mol. Its IUPAC name is 1-(2-methylbutan-2-yl)-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-(2-methylbutan-2-yl)-3-prop-2-enylthiourea
PubChem CID19652813
Molecular FormulaC9H18N2S
Molecular Weight186.32 g/mol
Exact Mass186.12
IUPAC Name1-(2-methylbutan-2-yl)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NC(C)(C)CC
InChIInChI=1S/C9H18N2S/c1-5-7-10-8(12)11-9(3,4)6-2/h5H,1,6-7H2,2-4H3,(H2,10,11,12)
InChIKeyWGBXAHLAFVZHDN-UHFFFAOYSA-N
XLogP1.83
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 51.83
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-(2-methylbutan-2-yl)-3-prop-2-enylthiourea?
The IUPAC name of 1-(2-methylbutan-2-yl)-3-prop-2-enylthiourea (CID 19652813) is 1-(2-methylbutan-2-yl)-3-prop-2-enylthiourea.
What is the SMILES notation for 1-(2-methylbutan-2-yl)-3-prop-2-enylthiourea?
The canonical SMILES for 1-(2-methylbutan-2-yl)-3-prop-2-enylthiourea is C=CCNC(=S)NC(C)(C)CC.
What is the InChIKey of 1-(2-methylbutan-2-yl)-3-prop-2-enylthiourea?
The InChIKey is WGBXAHLAFVZHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2S/c1-5-7-10-8(12)11-9(3,4)6-2/h5H,1,6-7H2,2-4H3,(H2,10,11,12).
What are the key properties of 1-(2-methylbutan-2-yl)-3-prop-2-enylthiourea?
1-(2-methylbutan-2-yl)-3-prop-2-enylthiourea has a molecular weight of 186.32 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylbutan-2-yl)-3-prop-2-enylthiourea is sourced from PubChem (CID 19652813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).