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

C18H21N3OS2 — CID 21157505

IUPAC1-(2-methylphenyl)-1-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]thiourea
SMILESCc1ccccc1N(NC(=O)c1csc2c1CCC(C)C2)C(N)=S
InChIInChI=1S/C18H21N3OS2/c1-11-7-8-13-14(10-24-16(13)9-11)17(22)20-21(18(19)23)15-6-4-3-5-12(15)2/h3-6,10-11H,7-9H2,1-2H3,(H2,19,23)(H,20,22)
InChIKeyPGOZIGDZMJTVDE-UHFFFAOYSA-N
MW359.52 g/mol
LogP3.58
Rot. Bonds2

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

1-(2-methylphenyl)-1-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]thiourea (PubChem CID 21157505) has the molecular formula C18H21N3OS2 and a molecular weight of 359.52 g/mol. Its IUPAC name is 1-(2-methylphenyl)-1-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-(2-methylphenyl)-1-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]thiourea
PubChem CID21157505
Molecular FormulaC18H21N3OS2
Molecular Weight359.52 g/mol
Exact Mass359.11
IUPAC Name1-(2-methylphenyl)-1-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]thiourea
SMILESCc1ccccc1N(NC(=O)c1csc2c1CCC(C)C2)C(N)=S
InChIInChI=1S/C18H21N3OS2/c1-11-7-8-13-14(10-24-16(13)9-11)17(22)20-21(18(19)23)15-6-4-3-5-12(15)2/h3-6,10-11H,7-9H2,1-2H3,(H2,19,23)(H,20,22)
InChIKeyPGOZIGDZMJTVDE-UHFFFAOYSA-N
XLogP3.58
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.52
LogP ≤ 53.58
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'}

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Related Compounds

1-(2,5-dimethylphenyl)-1-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]thiourea
CID 21157583
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55332814
(6S)-6-methyl-N-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 42107387
(6R)-6-methyl-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 945530
(6R)-6-methyl-N-pyridin-4-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 27233307
6-methyl-N-(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 20881803
N-(3-fluorophenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2960348
N-(2-amino-2-methylpropyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;hydrochloride
CID 119629587
[2-(2-methylanilino)-2-oxoethyl] (6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40783544
N-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 79194597
6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 4746853
(6R)-N-(3-acetylphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2146391

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-1-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]thiourea?
The IUPAC name of 1-(2-methylphenyl)-1-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]thiourea (CID 21157505) is 1-(2-methylphenyl)-1-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]thiourea.
What is the SMILES notation for 1-(2-methylphenyl)-1-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]thiourea?
The canonical SMILES for 1-(2-methylphenyl)-1-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]thiourea is Cc1ccccc1N(NC(=O)c1csc2c1CCC(C)C2)C(N)=S.
What is the InChIKey of 1-(2-methylphenyl)-1-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]thiourea?
The InChIKey is PGOZIGDZMJTVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS2/c1-11-7-8-13-14(10-24-16(13)9-11)17(22)20-21(18(19)23)15-6-4-3-5-12(15)2/h3-6,10-11H,7-9H2,1-2H3,(H2,19,23)(H,20,22).
What are the key properties of 1-(2-methylphenyl)-1-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]thiourea?
1-(2-methylphenyl)-1-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]thiourea has a molecular weight of 359.52 g/mol, XLogP of 3.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-1-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]thiourea is sourced from PubChem (CID 21157505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).