1-cyclohex-3-en-1-yl-3-prop-2-ynylthiourea

C10H14N2S — CID 130693981

IUPAC1-cyclohex-3-en-1-yl-3-prop-2-ynylthiourea
SMILESC#CCNC(=S)NC1CC=CCC1
InChIInChI=1S/C10H14N2S/c1-2-8-11-10(13)12-9-6-4-3-5-7-9/h1,3-4,9H,5-8H2,(H2,11,12,13)
InChIKeyXRHPUOURPFOOBY-UHFFFAOYSA-N
MW194.30 g/mol
LogP1.19
Rot. Bonds2

About 1-cyclohex-3-en-1-yl-3-prop-2-ynylthiourea

1-cyclohex-3-en-1-yl-3-prop-2-ynylthiourea (PubChem CID 130693981) has the molecular formula C10H14N2S and a molecular weight of 194.30 g/mol. Its IUPAC name is 1-cyclohex-3-en-1-yl-3-prop-2-ynylthiourea.

Molecular Properties

Compound Name1-cyclohex-3-en-1-yl-3-prop-2-ynylthiourea
PubChem CID130693981
Molecular FormulaC10H14N2S
Molecular Weight194.30 g/mol
Exact Mass194.09
IUPAC Name1-cyclohex-3-en-1-yl-3-prop-2-ynylthiourea
SMILESC#CCNC(=S)NC1CC=CCC1
InChIInChI=1S/C10H14N2S/c1-2-8-11-10(13)12-9-6-4-3-5-7-9/h1,3-4,9H,5-8H2,(H2,11,12,13)
InChIKeyXRHPUOURPFOOBY-UHFFFAOYSA-N
XLogP1.19
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 51.19
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-methylcyclobutyl)-3-prop-2-ynylthiourea
CID 130666288
N-methylcyclohex-3-en-1-amine
CID 12702515
N-cyclohex-3-en-1-ylbut-2-ynamide
CID 130621125
(2R)-2-amino-N-cyclohex-3-en-1-ylpropanamide
CID 79013984
(1R,2S)-1-N-[(1R)-cyclohex-3-en-1-yl]-2-N-[(1S)-cyclohex-3-en-1-yl]cyclohex-4-ene-1,2-dicarboxamide
CID 97326490
1-cyclohex-3-en-1-yl-3-cyclopentylurea
CID 115640218
4-(aminomethyl)-N-cyclohex-3-en-1-ylcyclohexane-1-carboxamide
CID 79526988
1-cyclohex-3-en-1-yl-3-(2-hydroxy-2-propylpentyl)urea
CID 111438902
propan-2-yl N-cyclohex-3-en-1-ylcarbamate
CID 116656490
3-[[(1R)-cyclohex-3-en-1-yl]amino]-2,2-dimethyl-3-oxopropanoic acid
CID 154872471
1-tert-butyl-3-cyclopent-3-en-1-ylthiourea
CID 130645053
1-cyclohex-3-en-1-yl-3-[[4-(2-hydroxyethyl)phenyl]methyl]urea
CID 154770875

Frequently Asked Questions

What is the IUPAC name of 1-cyclohex-3-en-1-yl-3-prop-2-ynylthiourea?
The IUPAC name of 1-cyclohex-3-en-1-yl-3-prop-2-ynylthiourea (CID 130693981) is 1-cyclohex-3-en-1-yl-3-prop-2-ynylthiourea.
What is the SMILES notation for 1-cyclohex-3-en-1-yl-3-prop-2-ynylthiourea?
The canonical SMILES for 1-cyclohex-3-en-1-yl-3-prop-2-ynylthiourea is C#CCNC(=S)NC1CC=CCC1.
What is the InChIKey of 1-cyclohex-3-en-1-yl-3-prop-2-ynylthiourea?
The InChIKey is XRHPUOURPFOOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2S/c1-2-8-11-10(13)12-9-6-4-3-5-7-9/h1,3-4,9H,5-8H2,(H2,11,12,13).
What are the key properties of 1-cyclohex-3-en-1-yl-3-prop-2-ynylthiourea?
1-cyclohex-3-en-1-yl-3-prop-2-ynylthiourea has a molecular weight of 194.30 g/mol, XLogP of 1.19, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohex-3-en-1-yl-3-prop-2-ynylthiourea is sourced from PubChem (CID 130693981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).