methyl 6-methyl-2-[(2-methylcyclohexyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C19H28N2O2S2 — CID 19652609

IUPACmethyl 6-methyl-2-[(2-methylcyclohexyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)NC2CCCCC2C)sc2c1CCC(C)C2
InChIInChI=1S/C19H28N2O2S2/c1-11-8-9-13-15(10-11)25-17(16(13)18(22)23-3)21-19(24)20-14-7-5-4-6-12(14)2/h11-12,14H,4-10H2,1-3H3,(H2,20,21,24)
InChIKeySPGXGUQTVHSARE-UHFFFAOYSA-N
MW380.58 g/mol
LogP4.52
Rot. Bonds3

About methyl 6-methyl-2-[(2-methylcyclohexyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 6-methyl-2-[(2-methylcyclohexyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19652609) has the molecular formula C19H28N2O2S2 and a molecular weight of 380.58 g/mol. Its IUPAC name is methyl 6-methyl-2-[(2-methylcyclohexyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-2-[(2-methylcyclohexyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID19652609
Molecular FormulaC19H28N2O2S2
Molecular Weight380.58 g/mol
Exact Mass380.16
IUPAC Namemethyl 6-methyl-2-[(2-methylcyclohexyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)NC2CCCCC2C)sc2c1CCC(C)C2
InChIInChI=1S/C19H28N2O2S2/c1-11-8-9-13-15(10-11)25-17(16(13)18(22)23-3)21-19(24)20-14-7-5-4-6-12(14)2/h11-12,14H,4-10H2,1-3H3,(H2,20,21,24)
InChIKeySPGXGUQTVHSARE-UHFFFAOYSA-N
XLogP4.52
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.58
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 6-methyl-2-[(2-methylcyclohexyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate 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

methyl 2-[[(1S,2S)-2-methylcyclohexyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 8748269
methyl 2-(cyclopropylcarbamothioylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3259126
methyl 6-methyl-2-(octylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19651066
methyl 6-methyl-2-(thiophene-2-carbonylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19187832
methyl 2-(benzhydrylcarbamothioylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19651979
methyl 6-methyl-2-[(3,4,5-trimethoxyphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19678032
4-[[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]methyl]benzoic acid
CID 19649063
methyl (6R)-6-methyl-2-[[(2S)-oxolane-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 704113
methyl 2-(ethoxycarbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4687682
methyl (6R)-2-[[(2S)-2-chloropropanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 95970078
methyl 2-[(2-hydroxy-4-methylphenyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17381175
2-[4-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]phenyl]acetic acid
CID 19649127

Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-2-[(2-methylcyclohexyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 6-methyl-2-[(2-methylcyclohexyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19652609) is methyl 6-methyl-2-[(2-methylcyclohexyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 6-methyl-2-[(2-methylcyclohexyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 6-methyl-2-[(2-methylcyclohexyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=S)NC2CCCCC2C)sc2c1CCC(C)C2.
What is the InChIKey of methyl 6-methyl-2-[(2-methylcyclohexyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is SPGXGUQTVHSARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2S2/c1-11-8-9-13-15(10-11)25-17(16(13)18(22)23-3)21-19(24)20-14-7-5-4-6-12(14)2/h11-12,14H,4-10H2,1-3H3,(H2,20,21,24).
What are the key properties of methyl 6-methyl-2-[(2-methylcyclohexyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 6-methyl-2-[(2-methylcyclohexyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 380.58 g/mol, XLogP of 4.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-2-[(2-methylcyclohexyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19652609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).