4-(2-methylanilino)-1-phenyl-1,3-diazaspiro[4.5]dec-3-ene-2-thione

C21H23N3S — CID 828256

IUPAC4-(2-methylanilino)-1-phenyl-1,3-diazaspiro[4.5]dec-3-ene-2-thione
SMILESCc1ccccc1NC1=NC(=S)N(c2ccccc2)C12CCCCC2
InChIInChI=1S/C21H23N3S/c1-16-10-6-7-13-18(16)22-19-21(14-8-3-9-15-21)24(20(25)23-19)17-11-4-2-5-12-17/h2,4-7,10-13H,3,8-9,14-15H2,1H3,(H,22,23,25)
InChIKeyBQJFIJOJSBIPJK-UHFFFAOYSA-N
MW349.50 g/mol
LogP5.31
Rot. Bonds2

About 4-(2-methylanilino)-1-phenyl-1,3-diazaspiro[4.5]dec-3-ene-2-thione

4-(2-methylanilino)-1-phenyl-1,3-diazaspiro[4.5]dec-3-ene-2-thione (PubChem CID 828256) has the molecular formula C21H23N3S and a molecular weight of 349.50 g/mol. Its IUPAC name is 4-(2-methylanilino)-1-phenyl-1,3-diazaspiro[4.5]dec-3-ene-2-thione.

Molecular Properties

Compound Name4-(2-methylanilino)-1-phenyl-1,3-diazaspiro[4.5]dec-3-ene-2-thione
PubChem CID828256
Molecular FormulaC21H23N3S
Molecular Weight349.50 g/mol
Exact Mass349.16
IUPAC Name4-(2-methylanilino)-1-phenyl-1,3-diazaspiro[4.5]dec-3-ene-2-thione
SMILESCc1ccccc1NC1=NC(=S)N(c2ccccc2)C12CCCCC2
InChIInChI=1S/C21H23N3S/c1-16-10-6-7-13-18(16)22-19-21(14-8-3-9-15-21)24(20(25)23-19)17-11-4-2-5-12-17/h2,4-7,10-13H,3,8-9,14-15H2,1H3,(H,22,23,25)
InChIKeyBQJFIJOJSBIPJK-UHFFFAOYSA-N
XLogP5.31
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.50
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Di-o-tolylguanidine
CID 7333
2-Phenylquinazoline-4(1H)-thione
CID 838258
2-Benzyl-4-quinazolinethiol
CID 806173
2-cyclohexyl-1H-quinazoline-4-thione
CID 1428869
7,7-Dimethyl-1-phenyl-4-[(Z)-o-tolylimino]-8-oxa-1,3-diaza-spiro[4.5]decane-2-thione
CID 3696632
N,N''-Bis(2-ethylphenyl)guanidine
CID 13781931
1-(2-Methylphenyl)-3-phenylguanidine
CID 235571
N-(4-methylphenyl)-3,4-dihydroquinolin-2-amine
CID 780384
{4-[(4-Methylphenyl)imino]-2-thioxo-1,3-diazaspiro[4.5]dec-1-yl}acetonitrile
CID 828360
1-[4-(Dimethylamino)phenyl]-4-[(2,6-dimethylphenyl)imino]-5,5-dimethyl-2-imidazolidinethione
CID 1215321
(4Z)-8-tert-butyl-4-[(2-methylphenyl)imino]-1-[3-(trifluoromethyl)phenyl]-1,3-diazaspiro[4.5]decane-2-thione
CID 6617408
N-(2-Styryl-phenyl)-N''-o-tolyl-guanidine
CID 14771691

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylanilino)-1-phenyl-1,3-diazaspiro[4.5]dec-3-ene-2-thione?
The IUPAC name of 4-(2-methylanilino)-1-phenyl-1,3-diazaspiro[4.5]dec-3-ene-2-thione (CID 828256) is 4-(2-methylanilino)-1-phenyl-1,3-diazaspiro[4.5]dec-3-ene-2-thione.
What is the SMILES notation for 4-(2-methylanilino)-1-phenyl-1,3-diazaspiro[4.5]dec-3-ene-2-thione?
The canonical SMILES for 4-(2-methylanilino)-1-phenyl-1,3-diazaspiro[4.5]dec-3-ene-2-thione is Cc1ccccc1NC1=NC(=S)N(c2ccccc2)C12CCCCC2.
What is the InChIKey of 4-(2-methylanilino)-1-phenyl-1,3-diazaspiro[4.5]dec-3-ene-2-thione?
The InChIKey is BQJFIJOJSBIPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3S/c1-16-10-6-7-13-18(16)22-19-21(14-8-3-9-15-21)24(20(25)23-19)17-11-4-2-5-12-17/h2,4-7,10-13H,3,8-9,14-15H2,1H3,(H,22,23,25).
What are the key properties of 4-(2-methylanilino)-1-phenyl-1,3-diazaspiro[4.5]dec-3-ene-2-thione?
4-(2-methylanilino)-1-phenyl-1,3-diazaspiro[4.5]dec-3-ene-2-thione has a molecular weight of 349.50 g/mol, XLogP of 5.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylanilino)-1-phenyl-1,3-diazaspiro[4.5]dec-3-ene-2-thione is sourced from PubChem (CID 828256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).