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

C20H19N3OS — CID 3033135

IUPAC1-(3-methylphenyl)-3-[(2-naphthalen-1-ylacetyl)amino]thiourea
SMILESCc1cccc(NC(=S)NNC(=O)Cc2cccc3ccccc23)c1
InChIInChI=1S/C20H19N3OS/c1-14-6-4-10-17(12-14)21-20(25)23-22-19(24)13-16-9-5-8-15-7-2-3-11-18(15)16/h2-12H,13H2,1H3,(H,22,24)(H2,21,23,25)
InChIKeyFWBHNHYAMNRNMG-UHFFFAOYSA-N
MW349.46 g/mol
LogP3.71
Rot. Bonds3

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

1-(3-methylphenyl)-3-[(2-naphthalen-1-ylacetyl)amino]thiourea (PubChem CID 3033135) has the molecular formula C20H19N3OS and a molecular weight of 349.46 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-[(2-naphthalen-1-ylacetyl)amino]thiourea.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-[(2-naphthalen-1-ylacetyl)amino]thiourea
PubChem CID3033135
Molecular FormulaC20H19N3OS
Molecular Weight349.46 g/mol
Exact Mass349.12
IUPAC Name1-(3-methylphenyl)-3-[(2-naphthalen-1-ylacetyl)amino]thiourea
SMILESCc1cccc(NC(=S)NNC(=O)Cc2cccc3ccccc23)c1
InChIInChI=1S/C20H19N3OS/c1-14-6-4-10-17(12-14)21-20(25)23-22-19(24)13-16-9-5-8-15-7-2-3-11-18(15)16/h2-12H,13H2,1H3,(H,22,24)(H2,21,23,25)
InChIKeyFWBHNHYAMNRNMG-UHFFFAOYSA-N
XLogP3.71
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-[[(1S,6R)-bicyclo[4.1.0]heptane-7-carbonyl]amino]-3-naphthalen-1-ylurea
CID 915861
N-(4-chlorophenyl)-2-[2-(1-naphthyl)acetyl]-1-hydrazinecarboxamide
CID 2731999
1-(4-fluorophenyl)-3-[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]thiourea
CID 11900269
N-(3-chlorophenyl)-2-(1-naphthylacetyl)hydrazinecarboxamide
CID 1028288
N-(3-methylphenyl)-2-{[2-(4-methylphenyl)cyclopropyl]carbonyl}hydrazinecarbothioamide
CID 4464785
N-phenyl-2-(phenylacetyl)hydrazinecarbothioamide
CID 722757
2-[(2-methylphenyl)carbonyl]-N-[3-(trifluoromethyl)phenyl]hydrazinecarbothioamide
CID 1921880
N-(4-methylphenyl)-2-{[2-(4-methylphenyl)cyclopropyl]carbonyl}hydrazinecarbothioamide
CID 4119569
1-[(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulene-6-carbonyl)amino]-3-phenylthiourea
CID 118728807
N-(4-fluorophenyl)-2-(3-phenylpropanoyl)hydrazinecarbothioamide
CID 730482
N-(4-fluorophenyl)-2-(naphthalen-2-ylcarbonyl)hydrazinecarboxamide
CID 24818761
N-(3-methylphenyl)-2-(phenylacetyl)hydrazinecarbothioamide
CID 970423

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-[(2-naphthalen-1-ylacetyl)amino]thiourea?
The IUPAC name of 1-(3-methylphenyl)-3-[(2-naphthalen-1-ylacetyl)amino]thiourea (CID 3033135) is 1-(3-methylphenyl)-3-[(2-naphthalen-1-ylacetyl)amino]thiourea.
What is the SMILES notation for 1-(3-methylphenyl)-3-[(2-naphthalen-1-ylacetyl)amino]thiourea?
The canonical SMILES for 1-(3-methylphenyl)-3-[(2-naphthalen-1-ylacetyl)amino]thiourea is Cc1cccc(NC(=S)NNC(=O)Cc2cccc3ccccc23)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-[(2-naphthalen-1-ylacetyl)amino]thiourea?
The InChIKey is FWBHNHYAMNRNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3OS/c1-14-6-4-10-17(12-14)21-20(25)23-22-19(24)13-16-9-5-8-15-7-2-3-11-18(15)16/h2-12H,13H2,1H3,(H,22,24)(H2,21,23,25).
What are the key properties of 1-(3-methylphenyl)-3-[(2-naphthalen-1-ylacetyl)amino]thiourea?
1-(3-methylphenyl)-3-[(2-naphthalen-1-ylacetyl)amino]thiourea has a molecular weight of 349.46 g/mol, XLogP of 3.71, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-[(2-naphthalen-1-ylacetyl)amino]thiourea is sourced from PubChem (CID 3033135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).