(4-propan-2-ylphenyl)methyl N'-(3,4-dimethylphenyl)carbamimidothioate

C19H24N2S — CID 8776676

IUPAC(4-propan-2-ylphenyl)methyl N'-(3,4-dimethylphenyl)carbamimidothioate
SMILESCc1ccc(/N=C(\N)SCc2ccc(C(C)C)cc2)cc1C
InChIInChI=1S/C19H24N2S/c1-13(2)17-8-6-16(7-9-17)12-22-19(20)21-18-10-5-14(3)15(4)11-18/h5-11,13H,12H2,1-4H3,(H2,20,21)
InChIKeyWSGSOOCACHMHFL-UHFFFAOYSA-N
MW312.48 g/mol
LogP5.31
Rot. Bonds4

About (4-propan-2-ylphenyl)methyl N'-(3,4-dimethylphenyl)carbamimidothioate

(4-propan-2-ylphenyl)methyl N'-(3,4-dimethylphenyl)carbamimidothioate (PubChem CID 8776676) has the molecular formula C19H24N2S and a molecular weight of 312.48 g/mol. Its IUPAC name is (4-propan-2-ylphenyl)methyl N'-(3,4-dimethylphenyl)carbamimidothioate.

Molecular Properties

Compound Name(4-propan-2-ylphenyl)methyl N'-(3,4-dimethylphenyl)carbamimidothioate
PubChem CID8776676
Molecular FormulaC19H24N2S
Molecular Weight312.48 g/mol
Exact Mass312.17
IUPAC Name(4-propan-2-ylphenyl)methyl N'-(3,4-dimethylphenyl)carbamimidothioate
SMILESCc1ccc(/N=C(\N)SCc2ccc(C(C)C)cc2)cc1C
InChIInChI=1S/C19H24N2S/c1-13(2)17-8-6-16(7-9-17)12-22-19(20)21-18-10-5-14(3)15(4)11-18/h5-11,13H,12H2,1-4H3,(H2,20,21)
InChIKeyWSGSOOCACHMHFL-UHFFFAOYSA-N
XLogP5.31
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.48
LogP ≤ 55.31
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

(4-propan-2-ylphenyl)methyl N'-(2,5-dimethylphenyl)carbamimidothioate
CID 8776207
(4-carbamoylphenyl)methyl N'-(3,4-dimethylphenyl)carbamimidothioate;hydrochloride
CID 71899863
ethyl N'-(4-propan-2-ylphenyl)carbamimidothioate;hydrochloride
CID 45260371
(4,5-dimethoxy-2-methylphenyl)methyl N'-(3,4-dimethylphenyl)carbamimidothioate
CID 8776679
(4-propan-2-ylphenyl)methyl N'-benzylcarbamimidothioate
CID 8776114
(4-propan-2-ylphenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate
CID 8775714
(4-methylsulfanylphenyl)methyl N'-(3,5-dimethylphenyl)carbamimidothioate
CID 8775499
2-(4-methylphenoxy)ethyl N'-(3,4-dimethylphenyl)carbamimidothioate
CID 8776659
2-(2,4-dichlorophenoxy)ethyl N'-(3,4-dimethylphenyl)carbamimidothioate
CID 8776664
(4-cyanophenyl)methyl N'-(3,5-dimethylphenyl)carbamimidothioate
CID 8775450
benzyl N'-phenylcarbamimidothioate
CID 8774856
[4-(hydroxymethyl)phenyl]methyl N'-(4-methoxyphenyl)carbamimidothioate
CID 110004688

Frequently Asked Questions

What is the IUPAC name of (4-propan-2-ylphenyl)methyl N'-(3,4-dimethylphenyl)carbamimidothioate?
The IUPAC name of (4-propan-2-ylphenyl)methyl N'-(3,4-dimethylphenyl)carbamimidothioate (CID 8776676) is (4-propan-2-ylphenyl)methyl N'-(3,4-dimethylphenyl)carbamimidothioate.
What is the SMILES notation for (4-propan-2-ylphenyl)methyl N'-(3,4-dimethylphenyl)carbamimidothioate?
The canonical SMILES for (4-propan-2-ylphenyl)methyl N'-(3,4-dimethylphenyl)carbamimidothioate is Cc1ccc(/N=C(\N)SCc2ccc(C(C)C)cc2)cc1C.
What is the InChIKey of (4-propan-2-ylphenyl)methyl N'-(3,4-dimethylphenyl)carbamimidothioate?
The InChIKey is WSGSOOCACHMHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2S/c1-13(2)17-8-6-16(7-9-17)12-22-19(20)21-18-10-5-14(3)15(4)11-18/h5-11,13H,12H2,1-4H3,(H2,20,21).
What are the key properties of (4-propan-2-ylphenyl)methyl N'-(3,4-dimethylphenyl)carbamimidothioate?
(4-propan-2-ylphenyl)methyl N'-(3,4-dimethylphenyl)carbamimidothioate has a molecular weight of 312.48 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylphenyl)methyl N'-(3,4-dimethylphenyl)carbamimidothioate is sourced from PubChem (CID 8776676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).