3-amino-2-(4-methylphenyl)-1-sulfanylidene-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

C17H17N3S — CID 12889452

IUPAC3-amino-2-(4-methylphenyl)-1-sulfanylidene-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESCc1ccc(-n2c(N)c(C#N)c3c(c2=S)CCCC3)cc1
InChIInChI=1S/C17H17N3S/c1-11-6-8-12(9-7-11)20-16(19)15(10-18)13-4-2-3-5-14(13)17(20)21/h6-9H,2-5,19H2,1H3
InChIKeyYURQCGRDEDMZRX-UHFFFAOYSA-N
MW295.41 g/mol
LogP3.85
Rot. Bonds1

About 3-amino-2-(4-methylphenyl)-1-sulfanylidene-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

3-amino-2-(4-methylphenyl)-1-sulfanylidene-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (PubChem CID 12889452) has the molecular formula C17H17N3S and a molecular weight of 295.41 g/mol. Its IUPAC name is 3-amino-2-(4-methylphenyl)-1-sulfanylidene-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.

Molecular Properties

Compound Name3-amino-2-(4-methylphenyl)-1-sulfanylidene-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
PubChem CID12889452
Molecular FormulaC17H17N3S
Molecular Weight295.41 g/mol
Exact Mass295.11
IUPAC Name3-amino-2-(4-methylphenyl)-1-sulfanylidene-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESCc1ccc(-n2c(N)c(C#N)c3c(c2=S)CCCC3)cc1
InChIInChI=1S/C17H17N3S/c1-11-6-8-12(9-7-11)20-16(19)15(10-18)13-4-2-3-5-14(13)17(20)21/h6-9H,2-5,19H2,1H3
InChIKeyYURQCGRDEDMZRX-UHFFFAOYSA-N
XLogP3.85
TPSA54.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4-Dihydro-4,4,6-trimethyl-1-(4-methylphenyl)-2(1H)-pyrimidinethione
CID 704292
(4-Ethylphenyl)thiourea
CID 2758896
5-[2-(Cyclohexen-1-yl)ethyl]-1-(4-methylphenyl)-1,3,5-triazinane-2-thione
CID 929624
3-Amino-2-phenyl-1-sulfanylidene-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 2876405
2-Cyano-3-[4-(diethylamino)phenyl]-2-propenethioamide
CID 677768
1,8-Diamino-6-(diethylamino)-2-(2-methylphenyl)-3-sulfanylidene-2,7-naphthyridine-4,5-dicarbonitrile
CID 2104057
1-(4-Cyanophenyl)-3-phenylthiourea
CID 832844
(4-Cyanophenyl)thiourea
CID 2757973
2-Cyano-3-[4-(dimethylamino)phenyl]thioacrylamide
CID 1549276
Thiourea, N,N'-bis(4-butylphenyl)-
CID 2716723
1,3-Bis(4-cyanophenyl)-2-thiourea
CID 5122320
N-(4-Butylphenyl)thiourea
CID 20157462

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(4-methylphenyl)-1-sulfanylidene-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The IUPAC name of 3-amino-2-(4-methylphenyl)-1-sulfanylidene-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (CID 12889452) is 3-amino-2-(4-methylphenyl)-1-sulfanylidene-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.
What is the SMILES notation for 3-amino-2-(4-methylphenyl)-1-sulfanylidene-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The canonical SMILES for 3-amino-2-(4-methylphenyl)-1-sulfanylidene-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is Cc1ccc(-n2c(N)c(C#N)c3c(c2=S)CCCC3)cc1.
What is the InChIKey of 3-amino-2-(4-methylphenyl)-1-sulfanylidene-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The InChIKey is YURQCGRDEDMZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3S/c1-11-6-8-12(9-7-11)20-16(19)15(10-18)13-4-2-3-5-14(13)17(20)21/h6-9H,2-5,19H2,1H3.
What are the key properties of 3-amino-2-(4-methylphenyl)-1-sulfanylidene-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
3-amino-2-(4-methylphenyl)-1-sulfanylidene-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile has a molecular weight of 295.41 g/mol, XLogP of 3.85, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(4-methylphenyl)-1-sulfanylidene-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is sourced from PubChem (CID 12889452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).