1-(3-methylphenyl)-1-[[2-(naphthalen-1-ylmethylsulfanyl)acetyl]amino]thiourea

C21H21N3OS2 — CID 20849809

IUPAC1-(3-methylphenyl)-1-[[2-(naphthalen-1-ylmethylsulfanyl)acetyl]amino]thiourea
SMILESCc1cccc(N(NC(=O)CSCc2cccc3ccccc23)C(N)=S)c1
InChIInChI=1S/C21H21N3OS2/c1-15-6-4-10-18(12-15)24(21(22)26)23-20(25)14-27-13-17-9-5-8-16-7-2-3-11-19(16)17/h2-12H,13-14H2,1H3,(H2,22,26)(H,23,25)
InChIKeyXIXQGCGXNNYOSI-UHFFFAOYSA-N
MW395.55 g/mol
LogP4.16
Rot. Bonds5

About 1-(3-methylphenyl)-1-[[2-(naphthalen-1-ylmethylsulfanyl)acetyl]amino]thiourea

1-(3-methylphenyl)-1-[[2-(naphthalen-1-ylmethylsulfanyl)acetyl]amino]thiourea (PubChem CID 20849809) has the molecular formula C21H21N3OS2 and a molecular weight of 395.55 g/mol. Its IUPAC name is 1-(3-methylphenyl)-1-[[2-(naphthalen-1-ylmethylsulfanyl)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-(3-methylphenyl)-1-[[2-(naphthalen-1-ylmethylsulfanyl)acetyl]amino]thiourea
PubChem CID20849809
Molecular FormulaC21H21N3OS2
Molecular Weight395.55 g/mol
Exact Mass395.11
IUPAC Name1-(3-methylphenyl)-1-[[2-(naphthalen-1-ylmethylsulfanyl)acetyl]amino]thiourea
SMILESCc1cccc(N(NC(=O)CSCc2cccc3ccccc23)C(N)=S)c1
InChIInChI=1S/C21H21N3OS2/c1-15-6-4-10-18(12-15)24(21(22)26)23-20(25)14-27-13-17-9-5-8-16-7-2-3-11-19(16)17/h2-12H,13-14H2,1H3,(H2,22,26)(H,23,25)
InChIKeyXIXQGCGXNNYOSI-UHFFFAOYSA-N
XLogP4.16
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 54.16
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-(3-methylphenyl)-1-[[2-(naphthalen-1-ylmethylsulfanyl)acetyl]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-(4-butylphenyl)-1-[[2-(naphthalen-1-ylmethylsulfanyl)acetyl]amino]thiourea
CID 22302692
N-(2,4-dimethylphenyl)-2-(naphthalen-1-ylmethylsulfanyl)acetamide
CID 31087808
N-(2-methylpropyl)-2-(naphthalen-1-ylmethylsulfanyl)acetamide
CID 134058118
1-(3-methylphenyl)-1-[(4-phenylbenzoyl)amino]thiourea
CID 22306374
N-(cyclopropylmethyl)-2-(naphthalen-1-ylmethylsulfanyl)acetamide
CID 47320973
1-[(5-ethylthiophene-3-carbonyl)amino]-1-(3-methylphenyl)thiourea
CID 22299507
N-(furan-2-ylmethyl)-2-(naphthalen-1-ylmethylsulfanyl)acetamide
CID 31087778
1-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]-1-(3-methylphenyl)thiourea
CID 22306071
methyl 3-methyl-4-[[2-(naphthalen-1-ylmethylsulfanyl)acetyl]amino]benzoate
CID 17360507
2-[(2-carbamothioylphenyl)methylsulfanyl]-N-(4-methylphenyl)acetamide
CID 39159104
2-(naphthalen-1-ylmethylsulfanyl)-N-(2-phenoxyethyl)acetamide
CID 60542543
1-(4-butylphenyl)-3-[[2-(naphthalen-1-ylmethylsulfanyl)acetyl]amino]thiourea
CID 2728146

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-1-[[2-(naphthalen-1-ylmethylsulfanyl)acetyl]amino]thiourea?
The IUPAC name of 1-(3-methylphenyl)-1-[[2-(naphthalen-1-ylmethylsulfanyl)acetyl]amino]thiourea (CID 20849809) is 1-(3-methylphenyl)-1-[[2-(naphthalen-1-ylmethylsulfanyl)acetyl]amino]thiourea.
What is the SMILES notation for 1-(3-methylphenyl)-1-[[2-(naphthalen-1-ylmethylsulfanyl)acetyl]amino]thiourea?
The canonical SMILES for 1-(3-methylphenyl)-1-[[2-(naphthalen-1-ylmethylsulfanyl)acetyl]amino]thiourea is Cc1cccc(N(NC(=O)CSCc2cccc3ccccc23)C(N)=S)c1.
What is the InChIKey of 1-(3-methylphenyl)-1-[[2-(naphthalen-1-ylmethylsulfanyl)acetyl]amino]thiourea?
The InChIKey is XIXQGCGXNNYOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3OS2/c1-15-6-4-10-18(12-15)24(21(22)26)23-20(25)14-27-13-17-9-5-8-16-7-2-3-11-19(16)17/h2-12H,13-14H2,1H3,(H2,22,26)(H,23,25).
What are the key properties of 1-(3-methylphenyl)-1-[[2-(naphthalen-1-ylmethylsulfanyl)acetyl]amino]thiourea?
1-(3-methylphenyl)-1-[[2-(naphthalen-1-ylmethylsulfanyl)acetyl]amino]thiourea has a molecular weight of 395.55 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-1-[[2-(naphthalen-1-ylmethylsulfanyl)acetyl]amino]thiourea is sourced from PubChem (CID 20849809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).