1-(3-cyanophenyl)-3-(2,3-dimethylphenyl)thiourea

C16H15N3S — CID 7941256

IUPAC1-(3-cyanophenyl)-3-(2,3-dimethylphenyl)thiourea
SMILESCc1cccc(NC(=S)Nc2cccc(C#N)c2)c1C
InChIInChI=1S/C16H15N3S/c1-11-5-3-8-15(12(11)2)19-16(20)18-14-7-4-6-13(9-14)10-17/h3-9H,1-2H3,(H2,18,19,20)
InChIKeyVLKPVLHFWLAERS-UHFFFAOYSA-N
MW281.38 g/mol
LogP3.98
Rot. Bonds2

About 1-(3-cyanophenyl)-3-(2,3-dimethylphenyl)thiourea

1-(3-cyanophenyl)-3-(2,3-dimethylphenyl)thiourea (PubChem CID 7941256) has the molecular formula C16H15N3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-3-(2,3-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-(3-cyanophenyl)-3-(2,3-dimethylphenyl)thiourea
PubChem CID7941256
Molecular FormulaC16H15N3S
Molecular Weight281.38 g/mol
Exact Mass281.10
IUPAC Name1-(3-cyanophenyl)-3-(2,3-dimethylphenyl)thiourea
SMILESCc1cccc(NC(=S)Nc2cccc(C#N)c2)c1C
InChIInChI=1S/C16H15N3S/c1-11-5-3-8-15(12(11)2)19-16(20)18-14-7-4-6-13(9-14)10-17/h3-9H,1-2H3,(H2,18,19,20)
InChIKeyVLKPVLHFWLAERS-UHFFFAOYSA-N
XLogP3.98
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-chloro-2-methylphenyl)-3-(3-cyanophenyl)thiourea
CID 46924121
N-(3-cyanophenyl)-N'-(2,3-dimethylphenyl)propanediamide
CID 108953919
N-(3-cyanophenyl)-3-(2,3-dimethylanilino)propanamide
CID 109036090
1-(3-cyanophenyl)-3-propylthiourea
CID 7941260
1-(3-cyanophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 8614863
1-(3-cyanophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 53489119
1-(3-cyanophenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53488782
1-(3-cyanophenyl)-3-prop-2-enylthiourea
CID 4601602
2-N-(3-cyanophenyl)-1-N-(2-methylphenyl)cyclopropane-1,2-dicarboxamide
CID 109140997
3-[(3-cyanophenyl)carbamothioylamino]-4-methoxy-N-phenylbenzamide
CID 54153620
1-(2,3-dimethylphenyl)-3-ethylthiourea
CID 4930198
1-[1-(4-bromophenyl)ethyl]-3-(3-cyanophenyl)thiourea
CID 3821769

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-3-(2,3-dimethylphenyl)thiourea?
The IUPAC name of 1-(3-cyanophenyl)-3-(2,3-dimethylphenyl)thiourea (CID 7941256) is 1-(3-cyanophenyl)-3-(2,3-dimethylphenyl)thiourea.
What is the SMILES notation for 1-(3-cyanophenyl)-3-(2,3-dimethylphenyl)thiourea?
The canonical SMILES for 1-(3-cyanophenyl)-3-(2,3-dimethylphenyl)thiourea is Cc1cccc(NC(=S)Nc2cccc(C#N)c2)c1C.
What is the InChIKey of 1-(3-cyanophenyl)-3-(2,3-dimethylphenyl)thiourea?
The InChIKey is VLKPVLHFWLAERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3S/c1-11-5-3-8-15(12(11)2)19-16(20)18-14-7-4-6-13(9-14)10-17/h3-9H,1-2H3,(H2,18,19,20).
What are the key properties of 1-(3-cyanophenyl)-3-(2,3-dimethylphenyl)thiourea?
1-(3-cyanophenyl)-3-(2,3-dimethylphenyl)thiourea has a molecular weight of 281.38 g/mol, XLogP of 3.98, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-3-(2,3-dimethylphenyl)thiourea is sourced from PubChem (CID 7941256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).