[5-(cyclohexen-1-yl)-3-[methyl-(1-oxothian-4-yl)amino]thiophen-2-yl]-[(4-methylcyclohexyl)methylidene-λ4-sulfanylidene]methanol

C25H37NO2S3 — CID 143324523

IUPAC[5-(cyclohexen-1-yl)-3-[methyl-(1-oxothian-4-yl)amino]thiophen-2-yl]-[(4-methylcyclohexyl)methylidene-λ4-sulfanylidene]methanol
SMILESCC1CCC(C=S=C(O)c2sc(C3=CCCCC3)cc2N(C)C2CCS(=O)CC2)CC1
InChIInChI=1S/C25H37NO2S3/c1-18-8-10-19(11-9-18)17-29-25(27)24-22(26(2)21-12-14-31(28)15-13-21)16-23(30-24)20-6-4-3-5-7-20/h6,16-19,21,27H,3-5,7-15H2,1-2H3
InChIKeyDGHQYPVHIHJUAI-UHFFFAOYSA-N
MW479.78 g/mol
LogP6.45
Rot. Bonds5

About [5-(cyclohexen-1-yl)-3-[methyl-(1-oxothian-4-yl)amino]thiophen-2-yl]-[(4-methylcyclohexyl)methylidene-λ4-sulfanylidene]methanol

[5-(cyclohexen-1-yl)-3-[methyl-(1-oxothian-4-yl)amino]thiophen-2-yl]-[(4-methylcyclohexyl)methylidene-λ4-sulfanylidene]methanol (PubChem CID 143324523) has the molecular formula C25H37NO2S3 and a molecular weight of 479.78 g/mol. Its IUPAC name is [5-(cyclohexen-1-yl)-3-[methyl-(1-oxothian-4-yl)amino]thiophen-2-yl]-[(4-methylcyclohexyl)methylidene-λ4-sulfanylidene]methanol.

Molecular Properties

Compound Name[5-(cyclohexen-1-yl)-3-[methyl-(1-oxothian-4-yl)amino]thiophen-2-yl]-[(4-methylcyclohexyl)methylidene-λ4-sulfanylidene]methanol
PubChem CID143324523
Molecular FormulaC25H37NO2S3
Molecular Weight479.78 g/mol
Exact Mass479.20
IUPAC Name[5-(cyclohexen-1-yl)-3-[methyl-(1-oxothian-4-yl)amino]thiophen-2-yl]-[(4-methylcyclohexyl)methylidene-λ4-sulfanylidene]methanol
SMILESCC1CCC(C=S=C(O)c2sc(C3=CCCCC3)cc2N(C)C2CCS(=O)CC2)CC1
InChIInChI=1S/C25H37NO2S3/c1-18-8-10-19(11-9-18)17-29-25(27)24-22(26(2)21-12-14-31(28)15-13-21)16-23(30-24)20-6-4-3-5-7-20/h6,16-19,21,27H,3-5,7-15H2,1-2H3
InChIKeyDGHQYPVHIHJUAI-UHFFFAOYSA-N
XLogP6.45
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.78
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(cyclohexen-1-yl)-3-[cyclohexyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 11963193
5-(cyclohexen-1-yl)-3-[(4-iminocyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 143324597
5-(cyclohexen-1-yl)-3-[cyclohex-3-en-1-yl-[hydroxy-(4-methylcyclohexyl)methyl]amino]thiophene-2-carboxylic acid
CID 71201785
5-(cyclohexen-1-yl)-3-[cyclopropyl(propanoyl)amino]thiophene-2-carboxylic acid
CID 67475619
1,4-dimethylcyclohexane;methyl 3-[(4-cyanocyclohexyl)-formylamino]-5-(cyclohexen-1-yl)thiophene-2-carboxylate
CID 143324720
N-[4-[[5-(cyclohexen-1-yl)-2-methylthiophen-3-yl]-formylamino]cyclohexyl]-2-methylpropanamide;1,4-dimethylcyclohexane;formic acid
CID 143324485
5-(cyclohexen-1-yl)-3-[(3-methylcyclobutanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylic acid
CID 70989109
5-(cyclohexen-1-yl)-3-[(4-oxocyclohexyl)-propanoylamino]thiophene-2-carboxylic acid
CID 67475677
5-(cyclohexen-1-yl)-3-[(1-ethoxy-3-hydroxypropan-2-yl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 143324551
5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1,2,4-triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylic acid;hydrochloride
CID 71205462
3-[(4-cyanocyclohexyl)methyl-(4-methylcyclohexanecarbonyl)amino]-5-(cyclohexen-1-yl)thiophene-2-carboxylic acid;ethane
CID 143324593
5-(cyclohexen-1-yl)-3-[[4-(ethoxyamino)cyclohex-3-en-1-yl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 91555265

Frequently Asked Questions

What is the IUPAC name of [5-(cyclohexen-1-yl)-3-[methyl-(1-oxothian-4-yl)amino]thiophen-2-yl]-[(4-methylcyclohexyl)methylidene-λ4-sulfanylidene]methanol?
The IUPAC name of [5-(cyclohexen-1-yl)-3-[methyl-(1-oxothian-4-yl)amino]thiophen-2-yl]-[(4-methylcyclohexyl)methylidene-λ4-sulfanylidene]methanol (CID 143324523) is [5-(cyclohexen-1-yl)-3-[methyl-(1-oxothian-4-yl)amino]thiophen-2-yl]-[(4-methylcyclohexyl)methylidene-λ4-sulfanylidene]methanol.
What is the SMILES notation for [5-(cyclohexen-1-yl)-3-[methyl-(1-oxothian-4-yl)amino]thiophen-2-yl]-[(4-methylcyclohexyl)methylidene-λ4-sulfanylidene]methanol?
The canonical SMILES for [5-(cyclohexen-1-yl)-3-[methyl-(1-oxothian-4-yl)amino]thiophen-2-yl]-[(4-methylcyclohexyl)methylidene-λ4-sulfanylidene]methanol is CC1CCC(C=S=C(O)c2sc(C3=CCCCC3)cc2N(C)C2CCS(=O)CC2)CC1.
What is the InChIKey of [5-(cyclohexen-1-yl)-3-[methyl-(1-oxothian-4-yl)amino]thiophen-2-yl]-[(4-methylcyclohexyl)methylidene-λ4-sulfanylidene]methanol?
The InChIKey is DGHQYPVHIHJUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37NO2S3/c1-18-8-10-19(11-9-18)17-29-25(27)24-22(26(2)21-12-14-31(28)15-13-21)16-23(30-24)20-6-4-3-5-7-20/h6,16-19,21,27H,3-5,7-15H2,1-2H3.
What are the key properties of [5-(cyclohexen-1-yl)-3-[methyl-(1-oxothian-4-yl)amino]thiophen-2-yl]-[(4-methylcyclohexyl)methylidene-λ4-sulfanylidene]methanol?
[5-(cyclohexen-1-yl)-3-[methyl-(1-oxothian-4-yl)amino]thiophen-2-yl]-[(4-methylcyclohexyl)methylidene-λ4-sulfanylidene]methanol has a molecular weight of 479.78 g/mol, XLogP of 6.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(cyclohexen-1-yl)-3-[methyl-(1-oxothian-4-yl)amino]thiophen-2-yl]-[(4-methylcyclohexyl)methylidene-λ4-sulfanylidene]methanol is sourced from PubChem (CID 143324523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).