[N'-(4-methylphenyl)carbamimidoyl] N-(4-methylphenyl)carbamodithioate

C16H17N3S2 — CID 87476674

IUPAC[N'-(4-methylphenyl)carbamimidoyl] N-(4-methylphenyl)carbamodithioate
SMILESCc1ccc(/N=C(\N)SC(=S)Nc2ccc(C)cc2)cc1
InChIInChI=1S/C16H17N3S2/c1-11-3-7-13(8-4-11)18-15(17)21-16(20)19-14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H2,17,18)(H,19,20)
InChIKeyKAHCLFITDFNPJQ-UHFFFAOYSA-N
MW315.47 g/mol
LogP4.38
Rot. Bonds2

About [N'-(4-methylphenyl)carbamimidoyl] N-(4-methylphenyl)carbamodithioate

[N'-(4-methylphenyl)carbamimidoyl] N-(4-methylphenyl)carbamodithioate (PubChem CID 87476674) has the molecular formula C16H17N3S2 and a molecular weight of 315.47 g/mol. Its IUPAC name is [N'-(4-methylphenyl)carbamimidoyl] N-(4-methylphenyl)carbamodithioate.

Molecular Properties

Compound Name[N'-(4-methylphenyl)carbamimidoyl] N-(4-methylphenyl)carbamodithioate
PubChem CID87476674
Molecular FormulaC16H17N3S2
Molecular Weight315.47 g/mol
Exact Mass315.09
IUPAC Name[N'-(4-methylphenyl)carbamimidoyl] N-(4-methylphenyl)carbamodithioate
SMILESCc1ccc(/N=C(\N)SC(=S)Nc2ccc(C)cc2)cc1
InChIInChI=1S/C16H17N3S2/c1-11-3-7-13(8-4-11)18-15(17)21-16(20)19-14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H2,17,18)(H,19,20)
InChIKeyKAHCLFITDFNPJQ-UHFFFAOYSA-N
XLogP4.38
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.47
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Selenourea, N,N'-bis(4-methylphenyl)-
CID 6329260
[N'-(4-methylphenyl)carbamimidoyl] N-(4-methylphenyl)carbamate
CID 68500642
2-(4-methylphenyl)-1-[4-[5-[4-[[N'-(4-methylphenyl)carbamimidoyl]amino]phenyl]thiophen-2-yl]phenyl]guanidine;dihydrochloride
CID 16655491
2-[4-[[N'-(4-methylphenyl)-N-phenylcarbamimidoyl]amino]phenyl]acetamide
CID 100967758
1-N,2-N-bis(4-fluorophenyl)-1-N',2-N'-bis(4-methylphenyl)ethanediimidamide
CID 4105169
2-(4-methylphenyl)guanidine;hydrochloride
CID 3028500
azane;2-(4-methylphenyl)guanidine
CID 172751004
[N'-(4-methylphenyl)carbamimidoyl]urea
CID 135406039
1-(4-methylphenyl)-3-(propan-2-ylideneamino)thiourea
CID 904468
methyl N-(4-cyanophenyl)-N'-(4-methylphenyl)carbamimidothioate
CID 19855134
2,4-diamino-N,N'-bis(4-methylphenyl)butanimidamide
CID 71198711
1-hydroxy-3-(4-methylphenyl)thiourea
CID 87306500

Frequently Asked Questions

What is the IUPAC name of [N'-(4-methylphenyl)carbamimidoyl] N-(4-methylphenyl)carbamodithioate?
The IUPAC name of [N'-(4-methylphenyl)carbamimidoyl] N-(4-methylphenyl)carbamodithioate (CID 87476674) is [N'-(4-methylphenyl)carbamimidoyl] N-(4-methylphenyl)carbamodithioate.
What is the SMILES notation for [N'-(4-methylphenyl)carbamimidoyl] N-(4-methylphenyl)carbamodithioate?
The canonical SMILES for [N'-(4-methylphenyl)carbamimidoyl] N-(4-methylphenyl)carbamodithioate is Cc1ccc(/N=C(\N)SC(=S)Nc2ccc(C)cc2)cc1.
What is the InChIKey of [N'-(4-methylphenyl)carbamimidoyl] N-(4-methylphenyl)carbamodithioate?
The InChIKey is KAHCLFITDFNPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3S2/c1-11-3-7-13(8-4-11)18-15(17)21-16(20)19-14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H2,17,18)(H,19,20).
What are the key properties of [N'-(4-methylphenyl)carbamimidoyl] N-(4-methylphenyl)carbamodithioate?
[N'-(4-methylphenyl)carbamimidoyl] N-(4-methylphenyl)carbamodithioate has a molecular weight of 315.47 g/mol, XLogP of 4.38, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [N'-(4-methylphenyl)carbamimidoyl] N-(4-methylphenyl)carbamodithioate is sourced from PubChem (CID 87476674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).