1-(2-hydroxy-5-methylphenyl)-3-[3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]thiourea

C22H27N3O2S2 — CID 17285020

IUPAC1-(2-hydroxy-5-methylphenyl)-3-[3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]thiourea
SMILESCc1ccc(O)c(NC(=S)Nc2sc3c(c2C(=O)N2CCCCC2)CCCC3)c1
InChIInChI=1S/C22H27N3O2S2/c1-14-9-10-17(26)16(13-14)23-22(28)24-20-19(15-7-3-4-8-18(15)29-20)21(27)25-11-5-2-6-12-25/h9-10,13,26H,2-8,11-12H2,1H3,(H2,23,24,28)
InChIKeyJFQFYWBQESUEQO-UHFFFAOYSA-N
MW429.61 g/mol
LogP5.08
Rot. Bonds3

About 1-(2-hydroxy-5-methylphenyl)-3-[3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]thiourea

1-(2-hydroxy-5-methylphenyl)-3-[3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]thiourea (PubChem CID 17285020) has the molecular formula C22H27N3O2S2 and a molecular weight of 429.61 g/mol. Its IUPAC name is 1-(2-hydroxy-5-methylphenyl)-3-[3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]thiourea.

Molecular Properties

Compound Name1-(2-hydroxy-5-methylphenyl)-3-[3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]thiourea
PubChem CID17285020
Molecular FormulaC22H27N3O2S2
Molecular Weight429.61 g/mol
Exact Mass429.15
IUPAC Name1-(2-hydroxy-5-methylphenyl)-3-[3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]thiourea
SMILESCc1ccc(O)c(NC(=S)Nc2sc3c(c2C(=O)N2CCCCC2)CCCC3)c1
InChIInChI=1S/C22H27N3O2S2/c1-14-9-10-17(26)16(13-14)23-22(28)24-20-19(15-7-3-4-8-18(15)29-20)21(27)25-11-5-2-6-12-25/h9-10,13,26H,2-8,11-12H2,1H3,(H2,23,24,28)
InChIKeyJFQFYWBQESUEQO-UHFFFAOYSA-N
XLogP5.08
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.61
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(2-hydroxy-5-methylphenyl)-3-[3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]thiourea with MolForge

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Related Compounds

4-methyl-N-[3-(piperidine-1-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]benzamide
CID 1043365
methyl 2-[[2-(difluoromethoxy)-5-methylphenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19711612
1-[2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]piperidine-4-carboxamide
CID 3901884
methyl 2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19678183
N-[3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 2077563
methyl 2-[(4-methylbenzoyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 23964082
2-[(1,3-dimethylpyrazol-4-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 175836432
ethyl 2-(azepane-1-carbothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3269493
N-[3-(azepane-1-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2-fluorobenzamide
CID 1043329
methyl 2-[(4-methylphenyl)methylcarbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19649326
4-methyl-N-[(6S)-6-methyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 1037537
2-[[2-(3-methylanilino)-2-sulfanylideneacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 3407895

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-5-methylphenyl)-3-[3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]thiourea?
The IUPAC name of 1-(2-hydroxy-5-methylphenyl)-3-[3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]thiourea (CID 17285020) is 1-(2-hydroxy-5-methylphenyl)-3-[3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]thiourea.
What is the SMILES notation for 1-(2-hydroxy-5-methylphenyl)-3-[3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]thiourea?
The canonical SMILES for 1-(2-hydroxy-5-methylphenyl)-3-[3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]thiourea is Cc1ccc(O)c(NC(=S)Nc2sc3c(c2C(=O)N2CCCCC2)CCCC3)c1.
What is the InChIKey of 1-(2-hydroxy-5-methylphenyl)-3-[3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]thiourea?
The InChIKey is JFQFYWBQESUEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S2/c1-14-9-10-17(26)16(13-14)23-22(28)24-20-19(15-7-3-4-8-18(15)29-20)21(27)25-11-5-2-6-12-25/h9-10,13,26H,2-8,11-12H2,1H3,(H2,23,24,28).
What are the key properties of 1-(2-hydroxy-5-methylphenyl)-3-[3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]thiourea?
1-(2-hydroxy-5-methylphenyl)-3-[3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]thiourea has a molecular weight of 429.61 g/mol, XLogP of 5.08, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-5-methylphenyl)-3-[3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]thiourea is sourced from PubChem (CID 17285020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).