1-prop-2-ynyl-3-pyridin-3-ylthiourea

C9H9N3S — CID 130744162

IUPAC1-prop-2-ynyl-3-pyridin-3-ylthiourea
SMILESC#CCNC(=S)Nc1cccnc1
InChIInChI=1S/C9H9N3S/c1-2-5-11-9(13)12-8-4-3-6-10-7-8/h1,3-4,6-7H,5H2,(H2,11,12,13)
InChIKeyDETCIZXVUWPICJ-UHFFFAOYSA-N
MW191.26 g/mol
LogP1.00
Rot. Bonds2

About 1-prop-2-ynyl-3-pyridin-3-ylthiourea

1-prop-2-ynyl-3-pyridin-3-ylthiourea (PubChem CID 130744162) has the molecular formula C9H9N3S and a molecular weight of 191.26 g/mol. Its IUPAC name is 1-prop-2-ynyl-3-pyridin-3-ylthiourea.

Molecular Properties

Compound Name1-prop-2-ynyl-3-pyridin-3-ylthiourea
PubChem CID130744162
Molecular FormulaC9H9N3S
Molecular Weight191.26 g/mol
Exact Mass191.05
IUPAC Name1-prop-2-ynyl-3-pyridin-3-ylthiourea
SMILESC#CCNC(=S)Nc1cccnc1
InChIInChI=1S/C9H9N3S/c1-2-5-11-9(13)12-8-4-3-6-10-7-8/h1,3-4,6-7H,5H2,(H2,11,12,13)
InChIKeyDETCIZXVUWPICJ-UHFFFAOYSA-N
XLogP1.00
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.26
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hydroxyethyl)-3-pyridin-3-ylthiourea
CID 21497182
1-phenyl-3-(pyridin-3-ylmethyl)thiourea
CID 804302
1-[2-(4-methylphenyl)sulfanylethyl]-3-pyridin-3-ylthiourea
CID 100585048
1-(2-benzylbutyl)-3-pyridin-3-ylthiourea
CID 133154669
1-[3-(2-chlorophenyl)propyl]-3-pyridin-3-ylthiourea
CID 100672338
molecular hydrogen;N-pyridin-3-ylethanethioamide
CID 143306027
1-[(4-piperidin-1-ylphenyl)methyl]-3-pyridin-3-ylthiourea
CID 100624677
pyridin-3-ylthiourea
CID 2760515
1-pyridin-3-yl-3-[2-(trifluoromethyl)phenyl]thiourea
CID 19655536
N-pyridin-3-ylprop-2-ynamide
CID 130904210
1-pyridin-3-yl-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea
CID 100667143
4-ethyl-N-(pyridin-3-ylcarbamothioyl)benzamide
CID 2993529

Frequently Asked Questions

What is the IUPAC name of 1-prop-2-ynyl-3-pyridin-3-ylthiourea?
The IUPAC name of 1-prop-2-ynyl-3-pyridin-3-ylthiourea (CID 130744162) is 1-prop-2-ynyl-3-pyridin-3-ylthiourea.
What is the SMILES notation for 1-prop-2-ynyl-3-pyridin-3-ylthiourea?
The canonical SMILES for 1-prop-2-ynyl-3-pyridin-3-ylthiourea is C#CCNC(=S)Nc1cccnc1.
What is the InChIKey of 1-prop-2-ynyl-3-pyridin-3-ylthiourea?
The InChIKey is DETCIZXVUWPICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3S/c1-2-5-11-9(13)12-8-4-3-6-10-7-8/h1,3-4,6-7H,5H2,(H2,11,12,13).
What are the key properties of 1-prop-2-ynyl-3-pyridin-3-ylthiourea?
1-prop-2-ynyl-3-pyridin-3-ylthiourea has a molecular weight of 191.26 g/mol, XLogP of 1.00, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-ynyl-3-pyridin-3-ylthiourea is sourced from PubChem (CID 130744162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).