1-tert-butyl-3-prop-2-enylthiourea

C8H16N2S — CID 17385779

IUPAC1-tert-butyl-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NC(C)(C)C
InChIInChI=1S/C8H16N2S/c1-5-6-9-7(11)10-8(2,3)4/h5H,1,6H2,2-4H3,(H2,9,10,11)
InChIKeyXMNFLULNRRLFHX-UHFFFAOYSA-N
MW172.30 g/mol
LogP1.43
Rot. Bonds2

About 1-tert-butyl-3-prop-2-enylthiourea

1-tert-butyl-3-prop-2-enylthiourea (PubChem CID 17385779) has the molecular formula C8H16N2S and a molecular weight of 172.30 g/mol. Its IUPAC name is 1-tert-butyl-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-tert-butyl-3-prop-2-enylthiourea
PubChem CID17385779
Molecular FormulaC8H16N2S
Molecular Weight172.30 g/mol
Exact Mass172.10
IUPAC Name1-tert-butyl-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NC(C)(C)C
InChIInChI=1S/C8H16N2S/c1-5-6-9-7(11)10-8(2,3)4/h5H,1,6H2,2-4H3,(H2,9,10,11)
InChIKeyXMNFLULNRRLFHX-UHFFFAOYSA-N
XLogP1.43
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.30
LogP ≤ 51.43
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'}

Analyze 1-tert-butyl-3-prop-2-enylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-prop-2-enylthiourea?
The IUPAC name of 1-tert-butyl-3-prop-2-enylthiourea (CID 17385779) is 1-tert-butyl-3-prop-2-enylthiourea.
What is the SMILES notation for 1-tert-butyl-3-prop-2-enylthiourea?
The canonical SMILES for 1-tert-butyl-3-prop-2-enylthiourea is C=CCNC(=S)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-prop-2-enylthiourea?
The InChIKey is XMNFLULNRRLFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2S/c1-5-6-9-7(11)10-8(2,3)4/h5H,1,6H2,2-4H3,(H2,9,10,11).
What are the key properties of 1-tert-butyl-3-prop-2-enylthiourea?
1-tert-butyl-3-prop-2-enylthiourea has a molecular weight of 172.30 g/mol, XLogP of 1.43, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-prop-2-enylthiourea is sourced from PubChem (CID 17385779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).