methyl 2-[bis(2-methylpropyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

C21H34N2O2S2 — CID 19653264

IUPACmethyl 2-[bis(2-methylpropyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)N(CC(C)C)CC(C)C)sc2c1CCCCCC2
InChIInChI=1S/C21H34N2O2S2/c1-14(2)12-23(13-15(3)4)21(26)22-19-18(20(24)25-5)16-10-8-6-7-9-11-17(16)27-19/h14-15H,6-13H2,1-5H3,(H,22,26)
InChIKeyRTTZFZIPVPNTMU-UHFFFAOYSA-N
MW410.65 g/mol
LogP5.50
Rot. Bonds6

About methyl 2-[bis(2-methylpropyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

methyl 2-[bis(2-methylpropyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (PubChem CID 19653264) has the molecular formula C21H34N2O2S2 and a molecular weight of 410.65 g/mol. Its IUPAC name is methyl 2-[bis(2-methylpropyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[bis(2-methylpropyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
PubChem CID19653264
Molecular FormulaC21H34N2O2S2
Molecular Weight410.65 g/mol
Exact Mass410.21
IUPAC Namemethyl 2-[bis(2-methylpropyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)N(CC(C)C)CC(C)C)sc2c1CCCCCC2
InChIInChI=1S/C21H34N2O2S2/c1-14(2)12-23(13-15(3)4)21(26)22-19-18(20(24)25-5)16-10-8-6-7-9-11-17(16)27-19/h14-15H,6-13H2,1-5H3,(H,22,26)
InChIKeyRTTZFZIPVPNTMU-UHFFFAOYSA-N
XLogP5.50
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.65
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[bis(2-methylpropyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-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-(diethylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19652968
methyl 2-[[2-(dimethylamino)acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 22200546
methyl 2-(ethylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19650606
methyl 2-[[4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3374203
methyl 2-[[(2S)-2-chloropropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7063336
methyl 2-[(2-aminoacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 39177869
methyl 2-[[2-[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethoxy]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4090137
3-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-methyl-3-oxopropanoic acid
CID 114897137
methyl 2-(cyclododecylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19652530
methyl 2-[(3-methoxy-3-oxopropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 28637903
methyl 2-[1-(4-propan-2-ylphenyl)ethylcarbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19675532
methyl 2-[1-(4-ethylphenyl)ethylcarbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19675119

Frequently Asked Questions

What is the IUPAC name of methyl 2-[bis(2-methylpropyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[bis(2-methylpropyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (CID 19653264) is methyl 2-[bis(2-methylpropyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[bis(2-methylpropyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[bis(2-methylpropyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=S)N(CC(C)C)CC(C)C)sc2c1CCCCCC2.
What is the InChIKey of methyl 2-[bis(2-methylpropyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The InChIKey is RTTZFZIPVPNTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O2S2/c1-14(2)12-23(13-15(3)4)21(26)22-19-18(20(24)25-5)16-10-8-6-7-9-11-17(16)27-19/h14-15H,6-13H2,1-5H3,(H,22,26).
What are the key properties of methyl 2-[bis(2-methylpropyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
methyl 2-[bis(2-methylpropyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate has a molecular weight of 410.65 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[bis(2-methylpropyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is sourced from PubChem (CID 19653264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).