[4-[(3-methylphenyl)carbamoylamino]phenyl] thiocyanate

C15H13N3OS — CID 108887985

IUPAC[4-[(3-methylphenyl)carbamoylamino]phenyl] thiocyanate
SMILESCc1cccc(NC(=O)Nc2ccc(SC#N)cc2)c1
InChIInChI=1S/C15H13N3OS/c1-11-3-2-4-13(9-11)18-15(19)17-12-5-7-14(8-6-12)20-10-16/h2-9H,1H3,(H2,17,18,19)
InChIKeyHDEWFSLAYIQHRR-UHFFFAOYSA-N
MW283.36 g/mol
LogP4.21
Rot. Bonds3

About [4-[(3-methylphenyl)carbamoylamino]phenyl] thiocyanate

[4-[(3-methylphenyl)carbamoylamino]phenyl] thiocyanate (PubChem CID 108887985) has the molecular formula C15H13N3OS and a molecular weight of 283.36 g/mol. Its IUPAC name is [4-[(3-methylphenyl)carbamoylamino]phenyl] thiocyanate.

Molecular Properties

Compound Name[4-[(3-methylphenyl)carbamoylamino]phenyl] thiocyanate
PubChem CID108887985
Molecular FormulaC15H13N3OS
Molecular Weight283.36 g/mol
Exact Mass283.08
IUPAC Name[4-[(3-methylphenyl)carbamoylamino]phenyl] thiocyanate
SMILESCc1cccc(NC(=O)Nc2ccc(SC#N)cc2)c1
InChIInChI=1S/C15H13N3OS/c1-11-3-2-4-13(9-11)18-15(19)17-12-5-7-14(8-6-12)20-10-16/h2-9H,1H3,(H2,17,18,19)
InChIKeyHDEWFSLAYIQHRR-UHFFFAOYSA-N
XLogP4.21
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

1-(3-methylphenyl)-3-(4-methylphenyl)urea
CID 12560219
[4-[[2-(3-acetamidoanilino)-2-oxoacetyl]amino]phenyl] thiocyanate
CID 108526495
ethane;1-(3-methylphenyl)-3-(4-methylphenyl)urea
CID 144571774
1-(3-methylphenyl)-3-[4-[4-[(3-methylphenyl)carbamoylamino]phenyl]phenyl]urea
CID 1239967
[4-[(3,4-dimethoxyphenyl)carbamoylamino]phenyl] thiocyanate
CID 108866232
N-(3-methylphenyl)-2-[4-(phenylcarbamoylamino)phenyl]sulfanylacetamide
CID 19712480
[4-[(2-hydroxyphenyl)carbamoylamino]phenyl] thiocyanate
CID 108871509
1-(3,4-dimethylphenyl)-3-(3-methylphenyl)urea
CID 2985670
1-hydroxy-3-(3-methylphenyl)urea
CID 10034960
1-[4-(diethylamino)phenyl]-3-(3-methylphenyl)urea
CID 71323967
[4-[[2-(2,3-dimethylanilino)-2-oxoacetyl]amino]phenyl] thiocyanate
CID 108515336
1-(3-chloro-4-methylphenyl)-3-(3-methylphenyl)urea
CID 727838

Frequently Asked Questions

What is the IUPAC name of [4-[(3-methylphenyl)carbamoylamino]phenyl] thiocyanate?
The IUPAC name of [4-[(3-methylphenyl)carbamoylamino]phenyl] thiocyanate (CID 108887985) is [4-[(3-methylphenyl)carbamoylamino]phenyl] thiocyanate.
What is the SMILES notation for [4-[(3-methylphenyl)carbamoylamino]phenyl] thiocyanate?
The canonical SMILES for [4-[(3-methylphenyl)carbamoylamino]phenyl] thiocyanate is Cc1cccc(NC(=O)Nc2ccc(SC#N)cc2)c1.
What is the InChIKey of [4-[(3-methylphenyl)carbamoylamino]phenyl] thiocyanate?
The InChIKey is HDEWFSLAYIQHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3OS/c1-11-3-2-4-13(9-11)18-15(19)17-12-5-7-14(8-6-12)20-10-16/h2-9H,1H3,(H2,17,18,19).
What are the key properties of [4-[(3-methylphenyl)carbamoylamino]phenyl] thiocyanate?
[4-[(3-methylphenyl)carbamoylamino]phenyl] thiocyanate has a molecular weight of 283.36 g/mol, XLogP of 4.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-methylphenyl)carbamoylamino]phenyl] thiocyanate is sourced from PubChem (CID 108887985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).