(2E)-N-[6-(6-cyclohepta-1,3-dien-1-yl-5,5-dimethylhexyl)sulfanyl-2-phenylhexan-2-yl]-N-methyl-2-(2-sulfanylideneethylidene)thiolane-3-carbothioamide

C35H51NS4 — CID 143079948

IUPAC(2E)-N-[6-(6-cyclohepta-1,3-dien-1-yl-5,5-dimethylhexyl)sulfanyl-2-phenylhexan-2-yl]-N-methyl-2-(2-sulfanylideneethylidene)thiolane-3-carbothioamide
SMILESCN(C(=S)C1CCS/C1=C/C=S)C(C)(CCCCSCCCCC(C)(C)CC1=CC=CCCC1)c1ccccc1
InChIInChI=1S/C35H51NS4/c1-34(2,28-29-16-8-5-6-9-17-29)22-12-14-25-39-26-15-13-23-35(3,30-18-10-7-11-19-30)36(4)33(38)31-21-27-40-32(31)20-24-37/h5,7-8,10-11,16,18-20,24,31H,6,9,12-15,17,21-23,25-28H2,1-4H3/b32-20+
InChIKeySKAMSJOOJFXBLV-UZWMFBFFSA-N
MW614.07 g/mol
LogP10.95
Rot. Bonds16

About (2E)-N-[6-(6-cyclohepta-1,3-dien-1-yl-5,5-dimethylhexyl)sulfanyl-2-phenylhexan-2-yl]-N-methyl-2-(2-sulfanylideneethylidene)thiolane-3-carbothioamide

(2E)-N-[6-(6-cyclohepta-1,3-dien-1-yl-5,5-dimethylhexyl)sulfanyl-2-phenylhexan-2-yl]-N-methyl-2-(2-sulfanylideneethylidene)thiolane-3-carbothioamide (PubChem CID 143079948) has the molecular formula C35H51NS4 and a molecular weight of 614.07 g/mol. Its IUPAC name is (2E)-N-[6-(6-cyclohepta-1,3-dien-1-yl-5,5-dimethylhexyl)sulfanyl-2-phenylhexan-2-yl]-N-methyl-2-(2-sulfanylideneethylidene)thiolane-3-carbothioamide.

Molecular Properties

Compound Name(2E)-N-[6-(6-cyclohepta-1,3-dien-1-yl-5,5-dimethylhexyl)sulfanyl-2-phenylhexan-2-yl]-N-methyl-2-(2-sulfanylideneethylidene)thiolane-3-carbothioamide
PubChem CID143079948
Molecular FormulaC35H51NS4
Molecular Weight614.07 g/mol
Exact Mass613.29
IUPAC Name(2E)-N-[6-(6-cyclohepta-1,3-dien-1-yl-5,5-dimethylhexyl)sulfanyl-2-phenylhexan-2-yl]-N-methyl-2-(2-sulfanylideneethylidene)thiolane-3-carbothioamide
SMILESCN(C(=S)C1CCS/C1=C/C=S)C(C)(CCCCSCCCCC(C)(C)CC1=CC=CCCC1)c1ccccc1
InChIInChI=1S/C35H51NS4/c1-34(2,28-29-16-8-5-6-9-17-29)22-12-14-25-39-26-15-13-23-35(3,30-18-10-7-11-19-30)36(4)33(38)31-21-27-40-32(31)20-24-37/h5,7-8,10-11,16,18-20,24,31H,6,9,12-15,17,21-23,25-28H2,1-4H3/b32-20+
InChIKeySKAMSJOOJFXBLV-UZWMFBFFSA-N
XLogP10.95
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.07
LogP ≤ 510.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (2E)-N-[6-(6-cyclohepta-1,3-dien-1-yl-5,5-dimethylhexyl)sulfanyl-2-phenylhexan-2-yl]-N-methyl-2-(2-sulfanylideneethylidene)thiolane-3-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[6-[5-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-5-phenylhexyl]sulfanyl-2-phenylhexan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione
CID 22743173
[2-methyl-7-(6-methyl-6-phenylheptyl)sulfanylheptan-2-yl]benzene
CID 143079939
6-(5-carboxy-5-phenylhexyl)sulfanyl-2,2-dimethylhexanoic acid;(2Z,4Z,6Z)-octa-2,4,6-triene
CID 143048137
2-amino-N-[(2-cyclopentyloxyphenyl)methyl]-2-phenylpropanamide;hydrochloride
CID 120588362
3,3-diphenyl-1-piperidin-2-ylbutan-2-ol
CID 22237347
[2-(dimethylamino)cyclohexyl]-diphenylmethanol
CID 11971775
2-(5-methyl-5-phenylhexyl)sulfanylacetaldehyde
CID 173138741
3-N'-(benzenecarbonothioyl)-1-N'-(cyclohexa-1,3-diene-1-carbothioyl)-1-N',3-N'-dimethylpropanedihydrazide
CID 89295743
3-benzyl-8-(7-carboxy-6,6-dimethylheptyl)sulfanyl-3-methyloctanoic acid
CID 142135459
tris([(1E,3Z)-cycloocta-1,3-dien-1-yl]methanol);iridium
CID 153325121
4-cyclopentyloxy-2-(ethylamino)-2-phenylbutanoic acid
CID 116694243
(Z)-N-[6-[5-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-5-phenylhexyl]sulfanyl-2-phenylhexan-2-yl]-4-methyl-6-sulfanylhex-2-enamide;formaldehyde
CID 143080032

Frequently Asked Questions

What is the IUPAC name of (2E)-N-[6-(6-cyclohepta-1,3-dien-1-yl-5,5-dimethylhexyl)sulfanyl-2-phenylhexan-2-yl]-N-methyl-2-(2-sulfanylideneethylidene)thiolane-3-carbothioamide?
The IUPAC name of (2E)-N-[6-(6-cyclohepta-1,3-dien-1-yl-5,5-dimethylhexyl)sulfanyl-2-phenylhexan-2-yl]-N-methyl-2-(2-sulfanylideneethylidene)thiolane-3-carbothioamide (CID 143079948) is (2E)-N-[6-(6-cyclohepta-1,3-dien-1-yl-5,5-dimethylhexyl)sulfanyl-2-phenylhexan-2-yl]-N-methyl-2-(2-sulfanylideneethylidene)thiolane-3-carbothioamide.
What is the SMILES notation for (2E)-N-[6-(6-cyclohepta-1,3-dien-1-yl-5,5-dimethylhexyl)sulfanyl-2-phenylhexan-2-yl]-N-methyl-2-(2-sulfanylideneethylidene)thiolane-3-carbothioamide?
The canonical SMILES for (2E)-N-[6-(6-cyclohepta-1,3-dien-1-yl-5,5-dimethylhexyl)sulfanyl-2-phenylhexan-2-yl]-N-methyl-2-(2-sulfanylideneethylidene)thiolane-3-carbothioamide is CN(C(=S)C1CCS/C1=C/C=S)C(C)(CCCCSCCCCC(C)(C)CC1=CC=CCCC1)c1ccccc1.
What is the InChIKey of (2E)-N-[6-(6-cyclohepta-1,3-dien-1-yl-5,5-dimethylhexyl)sulfanyl-2-phenylhexan-2-yl]-N-methyl-2-(2-sulfanylideneethylidene)thiolane-3-carbothioamide?
The InChIKey is SKAMSJOOJFXBLV-UZWMFBFFSA-N. The full InChI is InChI=1S/C35H51NS4/c1-34(2,28-29-16-8-5-6-9-17-29)22-12-14-25-39-26-15-13-23-35(3,30-18-10-7-11-19-30)36(4)33(38)31-21-27-40-32(31)20-24-37/h5,7-8,10-11,16,18-20,24,31H,6,9,12-15,17,21-23,25-28H2,1-4H3/b32-20+.
What are the key properties of (2E)-N-[6-(6-cyclohepta-1,3-dien-1-yl-5,5-dimethylhexyl)sulfanyl-2-phenylhexan-2-yl]-N-methyl-2-(2-sulfanylideneethylidene)thiolane-3-carbothioamide?
(2E)-N-[6-(6-cyclohepta-1,3-dien-1-yl-5,5-dimethylhexyl)sulfanyl-2-phenylhexan-2-yl]-N-methyl-2-(2-sulfanylideneethylidene)thiolane-3-carbothioamide has a molecular weight of 614.07 g/mol, XLogP of 10.95, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[6-(6-cyclohepta-1,3-dien-1-yl-5,5-dimethylhexyl)sulfanyl-2-phenylhexan-2-yl]-N-methyl-2-(2-sulfanylideneethylidene)thiolane-3-carbothioamide is sourced from PubChem (CID 143079948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).