benzhydryl N'-(2,5-dimethylphenyl)carbamimidothioate

C22H22N2S — CID 8776178

IUPACbenzhydryl N'-(2,5-dimethylphenyl)carbamimidothioate
SMILESCc1ccc(C)c(/N=C(\N)SC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C22H22N2S/c1-16-13-14-17(2)20(15-16)24-22(23)25-21(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-15,21H,1-2H3,(H2,23,24)
InChIKeyFDUSUPFCJFIWDP-UHFFFAOYSA-N
MW346.50 g/mol
LogP5.77
Rot. Bonds4

About benzhydryl N'-(2,5-dimethylphenyl)carbamimidothioate

benzhydryl N'-(2,5-dimethylphenyl)carbamimidothioate (PubChem CID 8776178) has the molecular formula C22H22N2S and a molecular weight of 346.50 g/mol. Its IUPAC name is benzhydryl N'-(2,5-dimethylphenyl)carbamimidothioate.

Molecular Properties

Compound Namebenzhydryl N'-(2,5-dimethylphenyl)carbamimidothioate
PubChem CID8776178
Molecular FormulaC22H22N2S
Molecular Weight346.50 g/mol
Exact Mass346.15
IUPAC Namebenzhydryl N'-(2,5-dimethylphenyl)carbamimidothioate
SMILESCc1ccc(C)c(/N=C(\N)SC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C22H22N2S/c1-16-13-14-17(2)20(15-16)24-22(23)25-21(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-15,21H,1-2H3,(H2,23,24)
InChIKeyFDUSUPFCJFIWDP-UHFFFAOYSA-N
XLogP5.77
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.50
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl N'-(2,5-dimethylphenyl)carbamimidothioate
CID 8776164
2-amino-N'-(2,5-dimethylphenyl)benzenecarboximidamide
CID 101481145
(4-propan-2-ylphenyl)methyl N'-(2,5-dimethylphenyl)carbamimidothioate
CID 8776207
N'-(2,5-dimethylphenyl)-2,2-dimethylpropanimidamide
CID 63178280
1-benzhydrylsulfanylethenamine;methane
CID 143471455
(2,5-dimethylphenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate
CID 8775700
2-(2,5-dimethylphenyl)sulfanyl-2-phenylacetamide
CID 18138315
benzhydryl N'-(2-phenylethyl)carbamimidothioate
CID 8775421
methyl N'-(5-methyl-2-phenoxyphenyl)carbamimidothioate;hydroiodide
CID 70527822
N-(2,5-dimethylphenyl)-1-nitro-1-phenylmethanimine
CID 88525097
3-(2,5-dimethylphenyl)imino-4-hydroxypent-4-en-2-one
CID 142909705
2-(2,5-dimethylphenyl)sulfanyl-2-phenylethanamine
CID 55017309

Frequently Asked Questions

What is the IUPAC name of benzhydryl N'-(2,5-dimethylphenyl)carbamimidothioate?
The IUPAC name of benzhydryl N'-(2,5-dimethylphenyl)carbamimidothioate (CID 8776178) is benzhydryl N'-(2,5-dimethylphenyl)carbamimidothioate.
What is the SMILES notation for benzhydryl N'-(2,5-dimethylphenyl)carbamimidothioate?
The canonical SMILES for benzhydryl N'-(2,5-dimethylphenyl)carbamimidothioate is Cc1ccc(C)c(/N=C(\N)SC(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of benzhydryl N'-(2,5-dimethylphenyl)carbamimidothioate?
The InChIKey is FDUSUPFCJFIWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2S/c1-16-13-14-17(2)20(15-16)24-22(23)25-21(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-15,21H,1-2H3,(H2,23,24).
What are the key properties of benzhydryl N'-(2,5-dimethylphenyl)carbamimidothioate?
benzhydryl N'-(2,5-dimethylphenyl)carbamimidothioate has a molecular weight of 346.50 g/mol, XLogP of 5.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl N'-(2,5-dimethylphenyl)carbamimidothioate is sourced from PubChem (CID 8776178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).