4-imino-2-prop-1-en-2-ylcyclohexa-1,5-diene-1-thiol

C9H11NS — CID 142431391

IUPAC4-imino-2-prop-1-en-2-ylcyclohexa-1,5-diene-1-thiol
SMILES[H]/N=C1\C=CC(S)=C(C(=C)C)C1
InChIInChI=1S/C9H11NS/c1-6(2)8-5-7(10)3-4-9(8)11/h3-4,10-11H,1,5H2,2H3/b10-7+
InChIKeyZRXXEVMKGVZVRL-JXMROGBWSA-N
MW165.26 g/mol
LogP2.73
Rot. Bonds1

About 4-imino-2-prop-1-en-2-ylcyclohexa-1,5-diene-1-thiol

4-imino-2-prop-1-en-2-ylcyclohexa-1,5-diene-1-thiol (PubChem CID 142431391) has the molecular formula C9H11NS and a molecular weight of 165.26 g/mol. Its IUPAC name is 4-imino-2-prop-1-en-2-ylcyclohexa-1,5-diene-1-thiol.

Molecular Properties

Compound Name4-imino-2-prop-1-en-2-ylcyclohexa-1,5-diene-1-thiol
PubChem CID142431391
Molecular FormulaC9H11NS
Molecular Weight165.26 g/mol
Exact Mass165.06
IUPAC Name4-imino-2-prop-1-en-2-ylcyclohexa-1,5-diene-1-thiol
SMILES[H]/N=C1\C=CC(S)=C(C(=C)C)C1
InChIInChI=1S/C9H11NS/c1-6(2)8-5-7(10)3-4-9(8)11/h3-4,10-11H,1,5H2,2H3/b10-7+
InChIKeyZRXXEVMKGVZVRL-JXMROGBWSA-N
XLogP2.73
TPSA23.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.26
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

2-(e)-Imino methyl benzenethiol
CID 129868189
5-Methylcyclohexa-2,4-dien-1-imine
CID 14398591
2,4-Dimethylcyclohexa-2,4-dien-1-imine
CID 17812233
1-Cyclohexa-1,5-dien-1-ylethanimine
CID 20750402
2,5-Dimethylcyclohexa-2,4-dien-1-imine
CID 23530554
6-Ethylidenecyclohexa-2,4-dien-1-imine
CID 67490002
4-Methylidenecyclohex-2-en-1-imine
CID 68245603
2-Ethylcyclohexa-2,4-dien-1-imine
CID 68768771
2-Methylcyclohexa-2,4-dien-1-imine
CID 70126602
6-Propanimidoylcyclohexa-1,5-diene-1-thiol
CID 88960115
2,5-Dimethyl-6-methylidenecyclohexa-2,4-dien-1-imine
CID 88993567
(2Z)-2-prop-2-enylidenecyclohex-3-en-1-imine
CID 88997081

Frequently Asked Questions

What is the IUPAC name of 4-imino-2-prop-1-en-2-ylcyclohexa-1,5-diene-1-thiol?
The IUPAC name of 4-imino-2-prop-1-en-2-ylcyclohexa-1,5-diene-1-thiol (CID 142431391) is 4-imino-2-prop-1-en-2-ylcyclohexa-1,5-diene-1-thiol.
What is the SMILES notation for 4-imino-2-prop-1-en-2-ylcyclohexa-1,5-diene-1-thiol?
The canonical SMILES for 4-imino-2-prop-1-en-2-ylcyclohexa-1,5-diene-1-thiol is [H]/N=C1\C=CC(S)=C(C(=C)C)C1.
What is the InChIKey of 4-imino-2-prop-1-en-2-ylcyclohexa-1,5-diene-1-thiol?
The InChIKey is ZRXXEVMKGVZVRL-JXMROGBWSA-N. The full InChI is InChI=1S/C9H11NS/c1-6(2)8-5-7(10)3-4-9(8)11/h3-4,10-11H,1,5H2,2H3/b10-7+.
What are the key properties of 4-imino-2-prop-1-en-2-ylcyclohexa-1,5-diene-1-thiol?
4-imino-2-prop-1-en-2-ylcyclohexa-1,5-diene-1-thiol has a molecular weight of 165.26 g/mol, XLogP of 2.73, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imino-2-prop-1-en-2-ylcyclohexa-1,5-diene-1-thiol is sourced from PubChem (CID 142431391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).