1-(3,4-dimethylanilino)-3-(3,4-dimethylphenyl)iminothiourea

C17H20N4S — CID 102195286

IUPAC1-(3,4-dimethylanilino)-3-(3,4-dimethylphenyl)iminothiourea
SMILESCc1ccc(/N=N/C(=S)NNc2ccc(C)c(C)c2)cc1C
InChIInChI=1S/C17H20N4S/c1-11-5-7-15(9-13(11)3)18-20-17(22)21-19-16-8-6-12(2)14(4)10-16/h5-10,18H,1-4H3,(H,20,22)/b21-19+
InChIKeyGYLIELROQUMXHE-XUTLUUPISA-N
MW312.44 g/mol
LogP4.91
Rot. Bonds3

About 1-(3,4-dimethylanilino)-3-(3,4-dimethylphenyl)iminothiourea

1-(3,4-dimethylanilino)-3-(3,4-dimethylphenyl)iminothiourea (PubChem CID 102195286) has the molecular formula C17H20N4S and a molecular weight of 312.44 g/mol. Its IUPAC name is 1-(3,4-dimethylanilino)-3-(3,4-dimethylphenyl)iminothiourea.

Molecular Properties

Compound Name1-(3,4-dimethylanilino)-3-(3,4-dimethylphenyl)iminothiourea
PubChem CID102195286
Molecular FormulaC17H20N4S
Molecular Weight312.44 g/mol
Exact Mass312.14
IUPAC Name1-(3,4-dimethylanilino)-3-(3,4-dimethylphenyl)iminothiourea
SMILESCc1ccc(/N=N/C(=S)NNc2ccc(C)c(C)c2)cc1C
InChIInChI=1S/C17H20N4S/c1-11-5-7-15(9-13(11)3)18-20-17(22)21-19-16-8-6-12(2)14(4)10-16/h5-10,18H,1-4H3,(H,20,22)/b21-19+
InChIKeyGYLIELROQUMXHE-XUTLUUPISA-N
XLogP4.91
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-chloroanilino)-3-(4-chlorophenyl)iminothiourea
CID 11674245
1-anilino-3-(4-iodophenyl)iminothiourea
CID 10474980
(3,4-dimethylphenyl)-methyldiazene;ethane
CID 91109897
1-(3,4-dimethylphenyl)-3-phenylthiourea
CID 837227
ethane;N-methoxy-3,4-dimethylaniline
CID 144566658
N,N'-bis(3,4-dimethylphenyl)oxamide
CID 3278038
N-(anilinocarbamothioyl)-3,4-dimethylbenzamide
CID 17100202
1-cyano-N-(3,4-dimethylphenyl)formamide
CID 4056837
1-butan-2-yl-3-(3,4-dimethylphenyl)-1-methylthiourea
CID 3787039
4-[2-[(3,4-dimethylphenyl)carbamoyl]hydrazinyl]benzoic acid
CID 51062889
N'-(3,4-dimethylphenyl)-1,5-dimethyl-6-oxopyridine-3-carbohydrazide
CID 137484320
1-butyl-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea
CID 8618117

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylanilino)-3-(3,4-dimethylphenyl)iminothiourea?
The IUPAC name of 1-(3,4-dimethylanilino)-3-(3,4-dimethylphenyl)iminothiourea (CID 102195286) is 1-(3,4-dimethylanilino)-3-(3,4-dimethylphenyl)iminothiourea.
What is the SMILES notation for 1-(3,4-dimethylanilino)-3-(3,4-dimethylphenyl)iminothiourea?
The canonical SMILES for 1-(3,4-dimethylanilino)-3-(3,4-dimethylphenyl)iminothiourea is Cc1ccc(/N=N/C(=S)NNc2ccc(C)c(C)c2)cc1C.
What is the InChIKey of 1-(3,4-dimethylanilino)-3-(3,4-dimethylphenyl)iminothiourea?
The InChIKey is GYLIELROQUMXHE-XUTLUUPISA-N. The full InChI is InChI=1S/C17H20N4S/c1-11-5-7-15(9-13(11)3)18-20-17(22)21-19-16-8-6-12(2)14(4)10-16/h5-10,18H,1-4H3,(H,20,22)/b21-19+.
What are the key properties of 1-(3,4-dimethylanilino)-3-(3,4-dimethylphenyl)iminothiourea?
1-(3,4-dimethylanilino)-3-(3,4-dimethylphenyl)iminothiourea has a molecular weight of 312.44 g/mol, XLogP of 4.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylanilino)-3-(3,4-dimethylphenyl)iminothiourea is sourced from PubChem (CID 102195286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).