1-(4-cyanophenyl)-3-phenylthiourea

C14H11N3S — CID 832844

IUPAC1-(4-cyanophenyl)-3-phenylthiourea
SMILESN#Cc1ccc(NC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C14H11N3S/c15-10-11-6-8-13(9-7-11)17-14(18)16-12-4-2-1-3-5-12/h1-9H,(H2,16,17,18)
InChIKeyBXEDKKZSCYUVDZ-UHFFFAOYSA-N
MW253.33 g/mol
LogP3.37
Rot. Bonds2

About 1-(4-cyanophenyl)-3-phenylthiourea

1-(4-cyanophenyl)-3-phenylthiourea (PubChem CID 832844) has the molecular formula C14H11N3S and a molecular weight of 253.33 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-3-phenylthiourea.

Molecular Properties

Compound Name1-(4-cyanophenyl)-3-phenylthiourea
PubChem CID832844
Molecular FormulaC14H11N3S
Molecular Weight253.33 g/mol
Exact Mass253.07
IUPAC Name1-(4-cyanophenyl)-3-phenylthiourea
SMILESN#Cc1ccc(NC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C14H11N3S/c15-10-11-6-8-13(9-7-11)17-14(18)16-12-4-2-1-3-5-12/h1-9H,(H2,16,17,18)
InChIKeyBXEDKKZSCYUVDZ-UHFFFAOYSA-N
XLogP3.37
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 53.37
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

Diphenylthiourea
CID 700999
N-(2-Methylphenyl)thiourea
CID 2787703
Thiourea, (3-methylphenyl)-
CID 701727
Thiobenzanilide
CID 668263
3,4-Dihydro-4,4,6-trimethyl-1-(2-methylphenyl)-2(1H)-pyrimidinethione
CID 3034175
Methiuron
CID 3034319
N-(2-Phenylethyl)-N'-phenylthiourea
CID 2760335
p-Tolylthiourea
CID 722833
Krm-iii
CID 736689
1,5-diphenyl-1H-imidazole-2-thiol
CID 807871
1-(4-Tert.-butylphenyl)-2-thiourea
CID 2765754
Thiourea, N-phenyl-N'-(3-phenylpropyl)-
CID 3549496

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-3-phenylthiourea?
The IUPAC name of 1-(4-cyanophenyl)-3-phenylthiourea (CID 832844) is 1-(4-cyanophenyl)-3-phenylthiourea.
What is the SMILES notation for 1-(4-cyanophenyl)-3-phenylthiourea?
The canonical SMILES for 1-(4-cyanophenyl)-3-phenylthiourea is N#Cc1ccc(NC(=S)Nc2ccccc2)cc1.
What is the InChIKey of 1-(4-cyanophenyl)-3-phenylthiourea?
The InChIKey is BXEDKKZSCYUVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3S/c15-10-11-6-8-13(9-7-11)17-14(18)16-12-4-2-1-3-5-12/h1-9H,(H2,16,17,18).
What are the key properties of 1-(4-cyanophenyl)-3-phenylthiourea?
1-(4-cyanophenyl)-3-phenylthiourea has a molecular weight of 253.33 g/mol, XLogP of 3.37, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)-3-phenylthiourea is sourced from PubChem (CID 832844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).