1-(3-methylphenyl)-3-[(2-phenylacetyl)amino]thiourea

C16H17N3OS — CID 970423

IUPAC1-(3-methylphenyl)-3-[(2-phenylacetyl)amino]thiourea
SMILESCc1cccc(NC(=S)NNC(=O)Cc2ccccc2)c1
InChIInChI=1S/C16H17N3OS/c1-12-6-5-9-14(10-12)17-16(21)19-18-15(20)11-13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H,18,20)(H2,17,19,21)
InChIKeyABIMWATYNIJAJC-UHFFFAOYSA-N
MW299.40 g/mol
LogP2.56
Rot. Bonds3

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

1-(3-methylphenyl)-3-[(2-phenylacetyl)amino]thiourea (PubChem CID 970423) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-[(2-phenylacetyl)amino]thiourea.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-[(2-phenylacetyl)amino]thiourea
PubChem CID970423
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name1-(3-methylphenyl)-3-[(2-phenylacetyl)amino]thiourea
SMILESCc1cccc(NC(=S)NNC(=O)Cc2ccccc2)c1
InChIInChI=1S/C16H17N3OS/c1-12-6-5-9-14(10-12)17-16(21)19-18-15(20)11-13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H,18,20)(H2,17,19,21)
InChIKeyABIMWATYNIJAJC-UHFFFAOYSA-N
XLogP2.56
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.56
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-[(2-phenylacetyl)amino]thiourea?
The IUPAC name of 1-(3-methylphenyl)-3-[(2-phenylacetyl)amino]thiourea (CID 970423) is 1-(3-methylphenyl)-3-[(2-phenylacetyl)amino]thiourea.
What is the SMILES notation for 1-(3-methylphenyl)-3-[(2-phenylacetyl)amino]thiourea?
The canonical SMILES for 1-(3-methylphenyl)-3-[(2-phenylacetyl)amino]thiourea is Cc1cccc(NC(=S)NNC(=O)Cc2ccccc2)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-[(2-phenylacetyl)amino]thiourea?
The InChIKey is ABIMWATYNIJAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-12-6-5-9-14(10-12)17-16(21)19-18-15(20)11-13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H,18,20)(H2,17,19,21).
What are the key properties of 1-(3-methylphenyl)-3-[(2-phenylacetyl)amino]thiourea?
1-(3-methylphenyl)-3-[(2-phenylacetyl)amino]thiourea has a molecular weight of 299.40 g/mol, XLogP of 2.56, 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-phenylacetyl)amino]thiourea is sourced from PubChem (CID 970423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).