methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

C23H28FN3O2S2 — CID 19654409

IUPACmethyl 2-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)N2CCN(c3ccc(F)cc3)CC2)sc2c1CCCCCC2
InChIInChI=1S/C23H28FN3O2S2/c1-29-22(28)20-18-6-4-2-3-5-7-19(18)31-21(20)25-23(30)27-14-12-26(13-15-27)17-10-8-16(24)9-11-17/h8-11H,2-7,12-15H2,1H3,(H,25,30)
InChIKeyUMIWEQJYJHQXHP-UHFFFAOYSA-N
MW461.63 g/mol
LogP4.85
Rot. Bonds3

About methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (PubChem CID 19654409) has the molecular formula C23H28FN3O2S2 and a molecular weight of 461.63 g/mol. Its IUPAC name is methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
PubChem CID19654409
Molecular FormulaC23H28FN3O2S2
Molecular Weight461.63 g/mol
Exact Mass461.16
IUPAC Namemethyl 2-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)N2CCN(c3ccc(F)cc3)CC2)sc2c1CCCCCC2
InChIInChI=1S/C23H28FN3O2S2/c1-29-22(28)20-18-6-4-2-3-5-7-19(18)31-21(20)25-23(30)27-14-12-26(13-15-27)17-10-8-16(24)9-11-17/h8-11H,2-7,12-15H2,1H3,(H,25,30)
InChIKeyUMIWEQJYJHQXHP-UHFFFAOYSA-N
XLogP4.85
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.63
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[4-(4-methoxyphenyl)piperazine-1-carbothioyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19654572
methyl 2-[(4-phenylpiperazine-1-carbothioyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19654367
methyl 2-[[4-(2-hydroxyphenyl)piperazine-1-carbothioyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17374135
methyl 2-[[4-(2,3-dimethylphenyl)piperazine-1-carbothioyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19655115
methyl 2-[[4-(2,3-dimethylphenyl)piperazine-1-carbothioyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19655112
methyl 2-[(4-fluorobenzoyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 23934088
methyl 2-[(4-fluorophenyl)methylcarbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19649346
methyl 2-[2-(4-fluorophenyl)ethylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19649762
methyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4102534
methyl 2-[(3-methylpiperidine-1-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4514175
ethyl 2-[(4-pyridin-1-ium-2-ylpiperazine-1-carbothioyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2208129
ethyl 2-(azepane-1-carbothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3269493

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (CID 19654409) is methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=S)N2CCN(c3ccc(F)cc3)CC2)sc2c1CCCCCC2.
What is the InChIKey of methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The InChIKey is UMIWEQJYJHQXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O2S2/c1-29-22(28)20-18-6-4-2-3-5-7-19(18)31-21(20)25-23(30)27-14-12-26(13-15-27)17-10-8-16(24)9-11-17/h8-11H,2-7,12-15H2,1H3,(H,25,30).
What are the key properties of methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate has a molecular weight of 461.63 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is sourced from PubChem (CID 19654409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).