1-(3,5-dimethylphenyl)-3-[[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea

C20H25N3OS2 — CID 8684472

IUPAC1-(3,5-dimethylphenyl)-3-[[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea
SMILESCC[C@@H]1CCc2sc(C(=O)NNC(=S)Nc3cc(C)cc(C)c3)cc2C1
InChIInChI=1S/C20H25N3OS2/c1-4-14-5-6-17-15(10-14)11-18(26-17)19(24)22-23-20(25)21-16-8-12(2)7-13(3)9-16/h7-9,11,14H,4-6,10H2,1-3H3,(H,22,24)(H2,21,23,25)/t14-/m1/s1
InChIKeyRAZBFXHABIUQFA-CQSZACIVSA-N
MW387.57 g/mol
LogP4.51
Rot. Bonds3

About 1-(3,5-dimethylphenyl)-3-[[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea

1-(3,5-dimethylphenyl)-3-[[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea (PubChem CID 8684472) has the molecular formula C20H25N3OS2 and a molecular weight of 387.57 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-[[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-[[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea
PubChem CID8684472
Molecular FormulaC20H25N3OS2
Molecular Weight387.57 g/mol
Exact Mass387.14
IUPAC Name1-(3,5-dimethylphenyl)-3-[[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea
SMILESCC[C@@H]1CCc2sc(C(=O)NNC(=S)Nc3cc(C)cc(C)c3)cc2C1
InChIInChI=1S/C20H25N3OS2/c1-4-14-5-6-17-15(10-14)11-18(26-17)19(24)22-23-20(25)21-16-8-12(2)7-13(3)9-16/h7-9,11,14H,4-6,10H2,1-3H3,(H,22,24)(H2,21,23,25)/t14-/m1/s1
InChIKeyRAZBFXHABIUQFA-CQSZACIVSA-N
XLogP4.51
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.57
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3,5-dimethylphenyl)-3-[[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea 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

1-(3,5-dimethylphenyl)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)thiourea
CID 8001025
1-[[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-3-(3-methylsulfanylpropyl)thiourea
CID 8790769
methyl 4-[[[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]carbamothioylamino]butanoate
CID 9095142
1-[[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 9101613
N-ethoxy-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60700456
(5S)-N-(3-chloro-4-methylphenyl)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7900434
(5R)-5-ethyl-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7900011
(5R)-5-ethyl-N-(3-iodophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7928343
[2-(3-methylanilino)-2-oxoethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7363581
5-ethyl-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60630751
5-ethyl-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 42906010
(5R)-5-ethyl-N-(2-ethyl-6-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7900231

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-[[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-[[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea (CID 8684472) is 1-(3,5-dimethylphenyl)-3-[[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-[[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-[[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea is CC[C@@H]1CCc2sc(C(=O)NNC(=S)Nc3cc(C)cc(C)c3)cc2C1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-[[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea?
The InChIKey is RAZBFXHABIUQFA-CQSZACIVSA-N. The full InChI is InChI=1S/C20H25N3OS2/c1-4-14-5-6-17-15(10-14)11-18(26-17)19(24)22-23-20(25)21-16-8-12(2)7-13(3)9-16/h7-9,11,14H,4-6,10H2,1-3H3,(H,22,24)(H2,21,23,25)/t14-/m1/s1.
What are the key properties of 1-(3,5-dimethylphenyl)-3-[[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea?
1-(3,5-dimethylphenyl)-3-[[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea has a molecular weight of 387.57 g/mol, XLogP of 4.51, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-[[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea is sourced from PubChem (CID 8684472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).