(Z)-4-[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]but-3-ene-2-thiol

C10H12N2S — CID 144761020

IUPAC(Z)-4-[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]but-3-ene-2-thiol
SMILES[H]/N=C1\C=CC=C\C1=N/C=C\C(C)S
InChIInChI=1S/C10H12N2S/c1-8(13)6-7-12-10-5-3-2-4-9(10)11/h2-8,11,13H,1H3/b7-6-,11-9+,12-10+
InChIKeyURKXATYOHWZMBS-NPDWPYARSA-N
MW192.29 g/mol
LogP2.41
Rot. Bonds2

About (Z)-4-[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]but-3-ene-2-thiol

(Z)-4-[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]but-3-ene-2-thiol (PubChem CID 144761020) has the molecular formula C10H12N2S and a molecular weight of 192.29 g/mol. Its IUPAC name is (Z)-4-[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]but-3-ene-2-thiol.

Molecular Properties

Compound Name(Z)-4-[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]but-3-ene-2-thiol
PubChem CID144761020
Molecular FormulaC10H12N2S
Molecular Weight192.29 g/mol
Exact Mass192.07
IUPAC Name(Z)-4-[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]but-3-ene-2-thiol
SMILES[H]/N=C1\C=CC=C\C1=N/C=C\C(C)S
InChIInChI=1S/C10H12N2S/c1-8(13)6-7-12-10-5-3-2-4-9(10)11/h2-8,11,13H,1H3/b7-6-,11-9+,12-10+
InChIKeyURKXATYOHWZMBS-NPDWPYARSA-N
XLogP2.41
TPSA36.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.29
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-N-[(Z)-but-1-enyl]cyclohexa-3,5-diene-1,2-diimine
CID 89661578
(7-Methyl-6-methylideneazepin-3-yl)methanethiol
CID 91136918
1-[(4-Amino-6-ethyl-2-methylazepin-3-ylidene)amino]ethanethiol
CID 123763763
2-(2-prop-1-en-2-yl-3H-azepin-5-yl)ethanethiol
CID 130239483
4-Methyl-1-benzazepine-4-thiol
CID 145598095
2,1,5-Benzothiadiazepine
CID 154357630

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]but-3-ene-2-thiol?
The IUPAC name of (Z)-4-[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]but-3-ene-2-thiol (CID 144761020) is (Z)-4-[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]but-3-ene-2-thiol.
What is the SMILES notation for (Z)-4-[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]but-3-ene-2-thiol?
The canonical SMILES for (Z)-4-[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]but-3-ene-2-thiol is [H]/N=C1\C=CC=C\C1=N/C=C\C(C)S.
What is the InChIKey of (Z)-4-[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]but-3-ene-2-thiol?
The InChIKey is URKXATYOHWZMBS-NPDWPYARSA-N. The full InChI is InChI=1S/C10H12N2S/c1-8(13)6-7-12-10-5-3-2-4-9(10)11/h2-8,11,13H,1H3/b7-6-,11-9+,12-10+.
What are the key properties of (Z)-4-[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]but-3-ene-2-thiol?
(Z)-4-[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]but-3-ene-2-thiol has a molecular weight of 192.29 g/mol, XLogP of 2.41, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(6-iminocyclohexa-2,4-dien-1-ylidene)amino]but-3-ene-2-thiol is sourced from PubChem (CID 144761020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).