4-tert-butylbenzenethiol;(Z)-3-hydroxybut-2-enimidamide;dihydrate

C14H26N2O3S — CID 142871912

IUPAC4-tert-butylbenzenethiol;(Z)-3-hydroxybut-2-enimidamide;dihydrate
SMILESCC(C)(C)c1ccc(S)cc1.O.O.[H]/N=C(N)/C=C(/C)O
InChIInChI=1S/C10H14S.C4H8N2O.2H2O/c1-10(2,3)8-4-6-9(11)7-5-8;1-3(7)2-4(5)6;;/h4-7,11H,1-3H3;2,7H,1H3,(H3,5,6);2*1H2/b;3-2-;;
InChIKeyWPFVDFKLKQXEJF-IHFQCQFOSA-N
MW302.44 g/mol
LogP2.01
Rot. Bonds1

About 4-tert-butylbenzenethiol;(Z)-3-hydroxybut-2-enimidamide;dihydrate

4-tert-butylbenzenethiol;(Z)-3-hydroxybut-2-enimidamide;dihydrate (PubChem CID 142871912) has the molecular formula C14H26N2O3S and a molecular weight of 302.44 g/mol. Its IUPAC name is 4-tert-butylbenzenethiol;(Z)-3-hydroxybut-2-enimidamide;dihydrate.

Molecular Properties

Compound Name4-tert-butylbenzenethiol;(Z)-3-hydroxybut-2-enimidamide;dihydrate
PubChem CID142871912
Molecular FormulaC14H26N2O3S
Molecular Weight302.44 g/mol
Exact Mass302.17
IUPAC Name4-tert-butylbenzenethiol;(Z)-3-hydroxybut-2-enimidamide;dihydrate
SMILESCC(C)(C)c1ccc(S)cc1.O.O.[H]/N=C(N)/C=C(/C)O
InChIInChI=1S/C10H14S.C4H8N2O.2H2O/c1-10(2,3)8-4-6-9(11)7-5-8;1-3(7)2-4(5)6;;/h4-7,11H,1-3H3;2,7H,1H3,(H3,5,6);2*1H2/b;3-2-;;
InChIKeyWPFVDFKLKQXEJF-IHFQCQFOSA-N
XLogP2.01
TPSA133.10 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butylbenzenethiol;(Z)-3-hydroxybut-2-enimidamide;dihydrate?
The IUPAC name of 4-tert-butylbenzenethiol;(Z)-3-hydroxybut-2-enimidamide;dihydrate (CID 142871912) is 4-tert-butylbenzenethiol;(Z)-3-hydroxybut-2-enimidamide;dihydrate.
What is the SMILES notation for 4-tert-butylbenzenethiol;(Z)-3-hydroxybut-2-enimidamide;dihydrate?
The canonical SMILES for 4-tert-butylbenzenethiol;(Z)-3-hydroxybut-2-enimidamide;dihydrate is CC(C)(C)c1ccc(S)cc1.O.O.[H]/N=C(N)/C=C(/C)O.
What is the InChIKey of 4-tert-butylbenzenethiol;(Z)-3-hydroxybut-2-enimidamide;dihydrate?
The InChIKey is WPFVDFKLKQXEJF-IHFQCQFOSA-N. The full InChI is InChI=1S/C10H14S.C4H8N2O.2H2O/c1-10(2,3)8-4-6-9(11)7-5-8;1-3(7)2-4(5)6;;/h4-7,11H,1-3H3;2,7H,1H3,(H3,5,6);2*1H2/b;3-2-;;.
What are the key properties of 4-tert-butylbenzenethiol;(Z)-3-hydroxybut-2-enimidamide;dihydrate?
4-tert-butylbenzenethiol;(Z)-3-hydroxybut-2-enimidamide;dihydrate has a molecular weight of 302.44 g/mol, XLogP of 2.01, 1 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylbenzenethiol;(Z)-3-hydroxybut-2-enimidamide;dihydrate is sourced from PubChem (CID 142871912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).