1-but-3-ynyl-3-prop-2-enylthiourea

C8H12N2S — CID 131208718

IUPAC1-but-3-ynyl-3-prop-2-enylthiourea
SMILESC#CCCNC(=S)NCC=C
InChIInChI=1S/C8H12N2S/c1-3-5-7-10-8(11)9-6-4-2/h1,4H,2,5-7H2,(H2,9,10,11)
InChIKeyCRXYKRBJHHEBDL-UHFFFAOYSA-N
MW168.27 g/mol
LogP0.66
Rot. Bonds4

About 1-but-3-ynyl-3-prop-2-enylthiourea

1-but-3-ynyl-3-prop-2-enylthiourea (PubChem CID 131208718) has the molecular formula C8H12N2S and a molecular weight of 168.27 g/mol. Its IUPAC name is 1-but-3-ynyl-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-but-3-ynyl-3-prop-2-enylthiourea
PubChem CID131208718
Molecular FormulaC8H12N2S
Molecular Weight168.27 g/mol
Exact Mass168.07
IUPAC Name1-but-3-ynyl-3-prop-2-enylthiourea
SMILESC#CCCNC(=S)NCC=C
InChIInChI=1S/C8H12N2S/c1-3-5-7-10-8(11)9-6-4-2/h1,4H,2,5-7H2,(H2,9,10,11)
InChIKeyCRXYKRBJHHEBDL-UHFFFAOYSA-N
XLogP0.66
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.27
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxyethyl)-3-prop-2-enylthiourea
CID 19652099
1-[2-(2-hydroxyethoxy)ethyl]-3-prop-2-enylthiourea
CID 3641995
N-but-3-ynylpent-4-enamide
CID 56765704
1-[2-(4-fluorophenyl)ethyl]-3-prop-2-enylthiourea
CID 4158579
1-[(2-chlorophenyl)methyl]-3-prop-2-enylthiourea
CID 5078182
1-(piperidine-1-carbothioylamino)-3-prop-2-enylthiourea
CID 4117717
1,3-bis(but-3-ynyl)urea
CID 21388713
copper(1+);prop-2-enylcarbamothioylazanide
CID 175057114
1-(cyclopropanecarbonylamino)-3-prop-2-enylthiourea
CID 5192856
2-methyl-1-prop-2-enyl-3-prop-2-ynylguanidine
CID 130692700
N-but-3-ynylhex-5-ynamide
CID 10630847
N-prop-2-enylpropanethioamide
CID 15420967

Frequently Asked Questions

What is the IUPAC name of 1-but-3-ynyl-3-prop-2-enylthiourea?
The IUPAC name of 1-but-3-ynyl-3-prop-2-enylthiourea (CID 131208718) is 1-but-3-ynyl-3-prop-2-enylthiourea.
What is the SMILES notation for 1-but-3-ynyl-3-prop-2-enylthiourea?
The canonical SMILES for 1-but-3-ynyl-3-prop-2-enylthiourea is C#CCCNC(=S)NCC=C.
What is the InChIKey of 1-but-3-ynyl-3-prop-2-enylthiourea?
The InChIKey is CRXYKRBJHHEBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2S/c1-3-5-7-10-8(11)9-6-4-2/h1,4H,2,5-7H2,(H2,9,10,11).
What are the key properties of 1-but-3-ynyl-3-prop-2-enylthiourea?
1-but-3-ynyl-3-prop-2-enylthiourea has a molecular weight of 168.27 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-ynyl-3-prop-2-enylthiourea is sourced from PubChem (CID 131208718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).