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

C19H23N3O2S2 — CID 19686177

IUPACmethyl 2-[(6-methyl-2-pyridinyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)Nc2cccc(C)n2)sc2c1CCCCCC2
InChIInChI=1S/C19H23N3O2S2/c1-12-8-7-11-15(20-12)21-19(25)22-17-16(18(23)24-2)13-9-5-3-4-6-10-14(13)26-17/h7-8,11H,3-6,9-10H2,1-2H3,(H2,20,21,22,25)
InChIKeyGMHCXVPPPZAVOC-UHFFFAOYSA-N
MW389.55 g/mol
LogP4.71
Rot. Bonds3

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

methyl 2-[(6-methyl-2-pyridinyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (PubChem CID 19686177) has the molecular formula C19H23N3O2S2 and a molecular weight of 389.55 g/mol. Its IUPAC name is methyl 2-[(6-methyl-2-pyridinyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(6-methyl-2-pyridinyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
PubChem CID19686177
Molecular FormulaC19H23N3O2S2
Molecular Weight389.55 g/mol
Exact Mass389.12
IUPAC Namemethyl 2-[(6-methyl-2-pyridinyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)Nc2cccc(C)n2)sc2c1CCCCCC2
InChIInChI=1S/C19H23N3O2S2/c1-12-8-7-11-15(20-12)21-19(25)22-17-16(18(23)24-2)13-9-5-3-4-6-10-14(13)26-17/h7-8,11H,3-6,9-10H2,1-2H3,(H2,20,21,22,25)
InChIKeyGMHCXVPPPZAVOC-UHFFFAOYSA-N
XLogP4.71
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.55
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(6-methyl-2-pyridinyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-ethyl-5-methyl-2-[(6-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate
CID 17298763
methyl 2-[(2-methylphenyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 8660198
methyl 2-[(4-methylbenzoyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 23964082
methyl 2-[(3,4-dimethylphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19687183
methyl 2-(1-phenylethylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19649796
methyl 2-[(4-methylphenyl)methylcarbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19649326
methyl 2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19678183
methyl 2-[(5-bromo-2-pyridinyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2205613
methyl 2-[(2-phenylsulfanylphenyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19677695
methyl 2-[1-(4-propan-2-ylphenyl)ethylcarbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19675532
methyl 2-(1-pyridin-4-ylethylcarbamothioylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19676019
methyl 2-(ethylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19650606

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6-methyl-2-pyridinyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[(6-methyl-2-pyridinyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (CID 19686177) is methyl 2-[(6-methyl-2-pyridinyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(6-methyl-2-pyridinyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(6-methyl-2-pyridinyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=S)Nc2cccc(C)n2)sc2c1CCCCCC2.
What is the InChIKey of methyl 2-[(6-methyl-2-pyridinyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The InChIKey is GMHCXVPPPZAVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S2/c1-12-8-7-11-15(20-12)21-19(25)22-17-16(18(23)24-2)13-9-5-3-4-6-10-14(13)26-17/h7-8,11H,3-6,9-10H2,1-2H3,(H2,20,21,22,25).
What are the key properties of methyl 2-[(6-methyl-2-pyridinyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
methyl 2-[(6-methyl-2-pyridinyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate has a molecular weight of 389.55 g/mol, XLogP of 4.71, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6-methyl-2-pyridinyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is sourced from PubChem (CID 19686177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).