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

C19H23N3OS2 — CID 21157583

IUPAC1-(2,5-dimethylphenyl)-1-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]thiourea
SMILESCc1ccc(C)c(N(NC(=O)c2csc3c2CCC(C)C3)C(N)=S)c1
InChIInChI=1S/C19H23N3OS2/c1-11-4-6-13(3)16(8-11)22(19(20)24)21-18(23)15-10-25-17-9-12(2)5-7-14(15)17/h4,6,8,10,12H,5,7,9H2,1-3H3,(H2,20,24)(H,21,23)
InChIKeyYFGDGQBSOGZJPA-UHFFFAOYSA-N
MW373.55 g/mol
LogP3.88
Rot. Bonds2

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

1-(2,5-dimethylphenyl)-1-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]thiourea (PubChem CID 21157583) has the molecular formula C19H23N3OS2 and a molecular weight of 373.55 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-1-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-1-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]thiourea
PubChem CID21157583
Molecular FormulaC19H23N3OS2
Molecular Weight373.55 g/mol
Exact Mass373.13
IUPAC Name1-(2,5-dimethylphenyl)-1-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]thiourea
SMILESCc1ccc(C)c(N(NC(=O)c2csc3c2CCC(C)C3)C(N)=S)c1
InChIInChI=1S/C19H23N3OS2/c1-11-4-6-13(3)16(8-11)22(19(20)24)21-18(23)15-10-25-17-9-12(2)5-7-14(15)17/h4,6,8,10,12H,5,7,9H2,1-3H3,(H2,20,24)(H,21,23)
InChIKeyYFGDGQBSOGZJPA-UHFFFAOYSA-N
XLogP3.88
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.55
LogP ≤ 53.88
H-Bond Donors ≤ 52
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-(2,5-dimethylphenyl)-1-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-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

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-1-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]thiourea?
The IUPAC name of 1-(2,5-dimethylphenyl)-1-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]thiourea (CID 21157583) is 1-(2,5-dimethylphenyl)-1-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]thiourea.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-1-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]thiourea?
The canonical SMILES for 1-(2,5-dimethylphenyl)-1-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]thiourea is Cc1ccc(C)c(N(NC(=O)c2csc3c2CCC(C)C3)C(N)=S)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-1-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]thiourea?
The InChIKey is YFGDGQBSOGZJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3OS2/c1-11-4-6-13(3)16(8-11)22(19(20)24)21-18(23)15-10-25-17-9-12(2)5-7-14(15)17/h4,6,8,10,12H,5,7,9H2,1-3H3,(H2,20,24)(H,21,23).
What are the key properties of 1-(2,5-dimethylphenyl)-1-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]thiourea?
1-(2,5-dimethylphenyl)-1-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]thiourea has a molecular weight of 373.55 g/mol, XLogP of 3.88, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-1-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]thiourea is sourced from PubChem (CID 21157583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).