benzyl carbamimidothioate;2-(2-tert-butylphenyl)benzenesulfonic acid

C24H28N2O3S2 — CID 3110796

IUPACbenzyl carbamimidothioate;2-(2-tert-butylphenyl)benzenesulfonic acid
SMILESCC(C)(C)c1ccccc1-c1ccccc1S(=O)(=O)O.[H]/N=C(\N)SCc1ccccc1
InChIInChI=1S/C16H18O3S.C8H10N2S/c1-16(2,3)14-10-6-4-8-12(14)13-9-5-7-11-15(13)20(17,18)19;9-8(10)11-6-7-4-2-1-3-5-7/h4-11H,1-3H3,(H,17,18,19);1-5H,6H2,(H3,9,10)
InChIKeyHDMDALNDDRWHNR-UHFFFAOYSA-N
MW456.63 g/mol
LogP5.71
Rot. Bonds4

About benzyl carbamimidothioate;2-(2-tert-butylphenyl)benzenesulfonic acid

benzyl carbamimidothioate;2-(2-tert-butylphenyl)benzenesulfonic acid (PubChem CID 3110796) has the molecular formula C24H28N2O3S2 and a molecular weight of 456.63 g/mol. Its IUPAC name is benzyl carbamimidothioate;2-(2-tert-butylphenyl)benzenesulfonic acid.

Molecular Properties

Compound Namebenzyl carbamimidothioate;2-(2-tert-butylphenyl)benzenesulfonic acid
PubChem CID3110796
Molecular FormulaC24H28N2O3S2
Molecular Weight456.63 g/mol
Exact Mass456.15
IUPAC Namebenzyl carbamimidothioate;2-(2-tert-butylphenyl)benzenesulfonic acid
SMILESCC(C)(C)c1ccccc1-c1ccccc1S(=O)(=O)O.[H]/N=C(\N)SCc1ccccc1
InChIInChI=1S/C16H18O3S.C8H10N2S/c1-16(2,3)14-10-6-4-8-12(14)13-9-5-7-11-15(13)20(17,18)19;9-8(10)11-6-7-4-2-1-3-5-7/h4-11H,1-3H3,(H,17,18,19);1-5H,6H2,(H3,9,10)
InChIKeyHDMDALNDDRWHNR-UHFFFAOYSA-N
XLogP5.71
TPSA104.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.63
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

benzyl carbamimidothioate;hydron;iodide
CID 174804173
[4-(benzenesulfonyl)phenyl]methyl carbamimidothioate
CID 57174195
[4-[(2,3-dioxoindol-1-yl)methyl]phenyl]methyl carbamimidothioate
CID 155235324
ethylbenzene;ethyl carbamimidothioate
CID 142078509
(3-methylphenyl)methyl carbamimidothioate;hydrochloride
CID 47109162
(4-methylphenyl)methyl carbamimidothioate;hydrochloride
CID 12526770
[2-(trifluoromethyl)phenyl]methyl carbamimidothioate;hydrobromide
CID 75360630
1-tert-butyl-2-(2-tert-butylphenyl)benzene;phosphane
CID 67329738
ethyl 3-(carbamimidoylsulfanylmethyl)benzoate
CID 2731990
[2-[2-(carbamimidoylsulfanylmethyl)phenyl]sulfanylphenyl]methyl carbamimidothioate;dihydrobromide
CID 69046479
2-(1-phenylethylsulfonyl)ethyl carbamimidothioate
CID 3105260
(3-pent-2-ynylphenyl)methyl carbamimidothioate
CID 91399687

Frequently Asked Questions

What is the IUPAC name of benzyl carbamimidothioate;2-(2-tert-butylphenyl)benzenesulfonic acid?
The IUPAC name of benzyl carbamimidothioate;2-(2-tert-butylphenyl)benzenesulfonic acid (CID 3110796) is benzyl carbamimidothioate;2-(2-tert-butylphenyl)benzenesulfonic acid.
What is the SMILES notation for benzyl carbamimidothioate;2-(2-tert-butylphenyl)benzenesulfonic acid?
The canonical SMILES for benzyl carbamimidothioate;2-(2-tert-butylphenyl)benzenesulfonic acid is CC(C)(C)c1ccccc1-c1ccccc1S(=O)(=O)O.[H]/N=C(\N)SCc1ccccc1.
What is the InChIKey of benzyl carbamimidothioate;2-(2-tert-butylphenyl)benzenesulfonic acid?
The InChIKey is HDMDALNDDRWHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3S.C8H10N2S/c1-16(2,3)14-10-6-4-8-12(14)13-9-5-7-11-15(13)20(17,18)19;9-8(10)11-6-7-4-2-1-3-5-7/h4-11H,1-3H3,(H,17,18,19);1-5H,6H2,(H3,9,10).
What are the key properties of benzyl carbamimidothioate;2-(2-tert-butylphenyl)benzenesulfonic acid?
benzyl carbamimidothioate;2-(2-tert-butylphenyl)benzenesulfonic acid has a molecular weight of 456.63 g/mol, XLogP of 5.71, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl carbamimidothioate;2-(2-tert-butylphenyl)benzenesulfonic acid is sourced from PubChem (CID 3110796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).