(3-pent-2-ynylphenyl)methyl carbamimidothioate

C13H16N2S — CID 91399687

IUPAC(3-pent-2-ynylphenyl)methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1cccc(CC#CCC)c1
InChIInChI=1S/C13H16N2S/c1-2-3-4-6-11-7-5-8-12(9-11)10-16-13(14)15/h5,7-9H,2,6,10H2,1H3,(H3,14,15)
InChIKeyPRFZPEPUOJBXAY-UHFFFAOYSA-N
MW232.35 g/mol
LogP2.77
Rot. Bonds3

About (3-pent-2-ynylphenyl)methyl carbamimidothioate

(3-pent-2-ynylphenyl)methyl carbamimidothioate (PubChem CID 91399687) has the molecular formula C13H16N2S and a molecular weight of 232.35 g/mol. Its IUPAC name is (3-pent-2-ynylphenyl)methyl carbamimidothioate.

Molecular Properties

Compound Name(3-pent-2-ynylphenyl)methyl carbamimidothioate
PubChem CID91399687
Molecular FormulaC13H16N2S
Molecular Weight232.35 g/mol
Exact Mass232.10
IUPAC Name(3-pent-2-ynylphenyl)methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1cccc(CC#CCC)c1
InChIInChI=1S/C13H16N2S/c1-2-3-4-6-11-7-5-8-12(9-11)10-16-13(14)15/h5,7-9H,2,6,10H2,1H3,(H3,14,15)
InChIKeyPRFZPEPUOJBXAY-UHFFFAOYSA-N
XLogP2.77
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3-pent-2-ynylphenyl)methyl carbamimidothioate with MolForge

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

Launch Full Analysis

Related Compounds

(3-methylphenyl)methyl carbamimidothioate;hydrochloride
CID 47109162
ethyl 3-(carbamimidoylsulfanylmethyl)benzoate
CID 2731990
benzyl carbamimidothioate;hydron;iodide
CID 174804173
(4-methylphenyl)methyl carbamimidothioate;hydrochloride
CID 12526770
1-bromo-3-(bromomethyl)benzene;(3-bromophenyl)methanol;bis((3-bromophenyl)methyl carbamimidothioate);dihydrobromide
CID 158566563
[8-(carbamimidoylsulfanylmethyl)biphenylen-1-yl]methyl carbamimidothioate;ethane
CID 90691481
ethylbenzene;ethyl carbamimidothioate
CID 142078509
[2-(cyanomethyl)-4-pyridinyl]methyl carbamimidothioate;hydrochloride
CID 90731841
[4-[(2R)-butan-2-yl]phenyl]methyl carbamimidothioate
CID 97179643
[4-(4-fluorophenyl)phenyl]methyl carbamimidothioate
CID 137440601
methyl 5-(carbamimidoylsulfanylmethyl)-2-hydroxybenzoate
CID 7303583
diethyl 4,6-bis(carbamimidoylsulfanylmethyl)benzene-1,3-dicarboxylate;dihydrobromide
CID 67545365

Frequently Asked Questions

What is the IUPAC name of (3-pent-2-ynylphenyl)methyl carbamimidothioate?
The IUPAC name of (3-pent-2-ynylphenyl)methyl carbamimidothioate (CID 91399687) is (3-pent-2-ynylphenyl)methyl carbamimidothioate.
What is the SMILES notation for (3-pent-2-ynylphenyl)methyl carbamimidothioate?
The canonical SMILES for (3-pent-2-ynylphenyl)methyl carbamimidothioate is [H]/N=C(\N)SCc1cccc(CC#CCC)c1.
What is the InChIKey of (3-pent-2-ynylphenyl)methyl carbamimidothioate?
The InChIKey is PRFZPEPUOJBXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S/c1-2-3-4-6-11-7-5-8-12(9-11)10-16-13(14)15/h5,7-9H,2,6,10H2,1H3,(H3,14,15).
What are the key properties of (3-pent-2-ynylphenyl)methyl carbamimidothioate?
(3-pent-2-ynylphenyl)methyl carbamimidothioate has a molecular weight of 232.35 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-pent-2-ynylphenyl)methyl carbamimidothioate is sourced from PubChem (CID 91399687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).