(2-methylphenyl)methyl N,N'-diamino-N-(2-methylphenyl)carbamimidothioate

C16H20N4S — CID 143961531

IUPAC(2-methylphenyl)methyl N,N'-diamino-N-(2-methylphenyl)carbamimidothioate
SMILESCc1ccccc1CS/C(=N/N)N(N)c1ccccc1C
InChIInChI=1S/C16H20N4S/c1-12-7-3-5-9-14(12)11-21-16(19-17)20(18)15-10-6-4-8-13(15)2/h3-10H,11,17-18H2,1-2H3/b19-16+
InChIKeyKGIFMISVRHOSIJ-KNTRCKAVSA-N
MW300.43 g/mol
LogP3.15
Rot. Bonds3

About (2-methylphenyl)methyl N,N'-diamino-N-(2-methylphenyl)carbamimidothioate

(2-methylphenyl)methyl N,N'-diamino-N-(2-methylphenyl)carbamimidothioate (PubChem CID 143961531) has the molecular formula C16H20N4S and a molecular weight of 300.43 g/mol. Its IUPAC name is (2-methylphenyl)methyl N,N'-diamino-N-(2-methylphenyl)carbamimidothioate.

Molecular Properties

Compound Name(2-methylphenyl)methyl N,N'-diamino-N-(2-methylphenyl)carbamimidothioate
PubChem CID143961531
Molecular FormulaC16H20N4S
Molecular Weight300.43 g/mol
Exact Mass300.14
IUPAC Name(2-methylphenyl)methyl N,N'-diamino-N-(2-methylphenyl)carbamimidothioate
SMILESCc1ccccc1CS/C(=N/N)N(N)c1ccccc1C
InChIInChI=1S/C16H20N4S/c1-12-7-3-5-9-14(12)11-21-16(19-17)20(18)15-10-6-4-8-13(15)2/h3-10H,11,17-18H2,1-2H3/b19-16+
InChIKeyKGIFMISVRHOSIJ-KNTRCKAVSA-N
XLogP3.15
TPSA67.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl)methyl N,N'-diamino-N-(2-methylphenyl)carbamimidothioate?
The IUPAC name of (2-methylphenyl)methyl N,N'-diamino-N-(2-methylphenyl)carbamimidothioate (CID 143961531) is (2-methylphenyl)methyl N,N'-diamino-N-(2-methylphenyl)carbamimidothioate.
What is the SMILES notation for (2-methylphenyl)methyl N,N'-diamino-N-(2-methylphenyl)carbamimidothioate?
The canonical SMILES for (2-methylphenyl)methyl N,N'-diamino-N-(2-methylphenyl)carbamimidothioate is Cc1ccccc1CS/C(=N/N)N(N)c1ccccc1C.
What is the InChIKey of (2-methylphenyl)methyl N,N'-diamino-N-(2-methylphenyl)carbamimidothioate?
The InChIKey is KGIFMISVRHOSIJ-KNTRCKAVSA-N. The full InChI is InChI=1S/C16H20N4S/c1-12-7-3-5-9-14(12)11-21-16(19-17)20(18)15-10-6-4-8-13(15)2/h3-10H,11,17-18H2,1-2H3/b19-16+.
What are the key properties of (2-methylphenyl)methyl N,N'-diamino-N-(2-methylphenyl)carbamimidothioate?
(2-methylphenyl)methyl N,N'-diamino-N-(2-methylphenyl)carbamimidothioate has a molecular weight of 300.43 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl)methyl N,N'-diamino-N-(2-methylphenyl)carbamimidothioate is sourced from PubChem (CID 143961531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).