[cyclohexa-2,4-dien-1-yl(phenyl)methyl] carbamimidothioate

C14H16N2S — CID 143471413

IUPAC[cyclohexa-2,4-dien-1-yl(phenyl)methyl] carbamimidothioate
SMILES[H]/N=C(\N)SC(c1ccccc1)C1C=CC=CC1
InChIInChI=1S/C14H16N2S/c15-14(16)17-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-9,12-13H,10H2,(H3,15,16)
InChIKeyOCBBHGJBWGFPSH-UHFFFAOYSA-N
MW244.36 g/mol
LogP3.49
Rot. Bonds3

About [cyclohexa-2,4-dien-1-yl(phenyl)methyl] carbamimidothioate

[cyclohexa-2,4-dien-1-yl(phenyl)methyl] carbamimidothioate (PubChem CID 143471413) has the molecular formula C14H16N2S and a molecular weight of 244.36 g/mol. Its IUPAC name is [cyclohexa-2,4-dien-1-yl(phenyl)methyl] carbamimidothioate.

Molecular Properties

Compound Name[cyclohexa-2,4-dien-1-yl(phenyl)methyl] carbamimidothioate
PubChem CID143471413
Molecular FormulaC14H16N2S
Molecular Weight244.36 g/mol
Exact Mass244.10
IUPAC Name[cyclohexa-2,4-dien-1-yl(phenyl)methyl] carbamimidothioate
SMILES[H]/N=C(\N)SC(c1ccccc1)C1C=CC=CC1
InChIInChI=1S/C14H16N2S/c15-14(16)17-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-9,12-13H,10H2,(H3,15,16)
InChIKeyOCBBHGJBWGFPSH-UHFFFAOYSA-N
XLogP3.49
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 53.49
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'}

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Related Compounds

S,S'-(1,4-Phenylene-Bis(1,2-Ethanediyl))Bis-Isothiourea
CID 1337
S-Benzylthiuronium chloride
CID 10852
S,S'-(1,3-Phenylene-Bis(1,2-Ethanediyl))Bis-Isothiourea
CID 1331
1,4-PBIT dihydrobromide
CID 11957667
(1,4-Phenylene)bis(methylene) dicarbamimidothioate
CID 82645
(4-Methylphenyl)methyl carbamimidothioate--hydrogen chloride (1/1)
CID 12526770
Benzyl Carbamimidothioate
CID 5138
(((3-Methylphenyl)methyl)sulfanyl)methanimidamide
CID 2525976
3-({[(3-{[(Carbamimidamidomethanimidoyl)sulfanyl]methyl}phenyl)methyl]sulfanyl}methanimidoyl)guanidine
CID 11995625
4-Fluorobenzyl carbamimidothioate hydrochloride
CID 2803022
1,3-PBIT dihydrobromide
CID 23640919
2-Phenethyl-isothiourea
CID 410658

Frequently Asked Questions

What is the IUPAC name of [cyclohexa-2,4-dien-1-yl(phenyl)methyl] carbamimidothioate?
The IUPAC name of [cyclohexa-2,4-dien-1-yl(phenyl)methyl] carbamimidothioate (CID 143471413) is [cyclohexa-2,4-dien-1-yl(phenyl)methyl] carbamimidothioate.
What is the SMILES notation for [cyclohexa-2,4-dien-1-yl(phenyl)methyl] carbamimidothioate?
The canonical SMILES for [cyclohexa-2,4-dien-1-yl(phenyl)methyl] carbamimidothioate is [H]/N=C(\N)SC(c1ccccc1)C1C=CC=CC1.
What is the InChIKey of [cyclohexa-2,4-dien-1-yl(phenyl)methyl] carbamimidothioate?
The InChIKey is OCBBHGJBWGFPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2S/c15-14(16)17-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-9,12-13H,10H2,(H3,15,16).
What are the key properties of [cyclohexa-2,4-dien-1-yl(phenyl)methyl] carbamimidothioate?
[cyclohexa-2,4-dien-1-yl(phenyl)methyl] carbamimidothioate has a molecular weight of 244.36 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [cyclohexa-2,4-dien-1-yl(phenyl)methyl] carbamimidothioate is sourced from PubChem (CID 143471413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).