N-[(3E)-hexa-1,3,5-trien-3-yl]naphtho[1,2-b][1]benzothiol-8-amine

C22H17NS — CID 142310256

IUPACN-[(3E)-hexa-1,3,5-trien-3-yl]naphtho[1,2-b][1]benzothiol-8-amine
SMILESC=C/C=C(\C=C)Nc1ccc2sc3c4ccccc4ccc3c2c1
InChIInChI=1S/C22H17NS/c1-3-7-16(4-2)23-17-11-13-21-20(14-17)19-12-10-15-8-5-6-9-18(15)22(19)24-21/h3-14,23H,1-2H2/b16-7+
InChIKeyORVBQMIUABAFJK-FRKPEAEDSA-N
MW327.45 g/mol
LogP6.88
Rot. Bonds4

About N-[(3E)-hexa-1,3,5-trien-3-yl]naphtho[1,2-b][1]benzothiol-8-amine

N-[(3E)-hexa-1,3,5-trien-3-yl]naphtho[1,2-b][1]benzothiol-8-amine (PubChem CID 142310256) has the molecular formula C22H17NS and a molecular weight of 327.45 g/mol. Its IUPAC name is N-[(3E)-hexa-1,3,5-trien-3-yl]naphtho[1,2-b][1]benzothiol-8-amine.

Molecular Properties

Compound NameN-[(3E)-hexa-1,3,5-trien-3-yl]naphtho[1,2-b][1]benzothiol-8-amine
PubChem CID142310256
Molecular FormulaC22H17NS
Molecular Weight327.45 g/mol
Exact Mass327.11
IUPAC NameN-[(3E)-hexa-1,3,5-trien-3-yl]naphtho[1,2-b][1]benzothiol-8-amine
SMILESC=C/C=C(\C=C)Nc1ccc2sc3c4ccccc4ccc3c2c1
InChIInChI=1S/C22H17NS/c1-3-7-16(4-2)23-17-11-13-21-20(14-17)19-12-10-15-8-5-6-9-18(15)22(19)24-21/h3-14,23H,1-2H2/b16-7+
InChIKeyORVBQMIUABAFJK-FRKPEAEDSA-N
XLogP6.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.45
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(3E)-hexa-1,3,5-trien-3-yl]naphtho[1,2-b][1]benzothiol-8-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-propan-2-ylnaphtho[1,2-b][1]benzothiole
CID 158779749
8-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzothiole
CID 118503423
naphtho[1,2-b][1]benzothiol-9-ylboronic acid
CID 142752829
9-ethenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 156865196
8-(3-chlorophenyl)naphtho[1,2-b][1]benzothiole
CID 166918289
8-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole
CID 122427185
8-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole
CID 122415670
8-(4-benzo[a]anthracen-3-yl-2,3,5,6-tetradeuteriophenyl)naphtho[1,2-b][1]benzothiole
CID 177071628
N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]dibenzothiophen-3-amine
CID 144963579
15,37-dithiaundecacyclo[33.5.2.211,14.12,6.122,26.013,17.016,21.031,36.038,42.010,46.030,43]hexatetraconta-1(41),2,4,6(46),7,9,11,13,16(21),17,19,22,24,26(43),27,29,31(36),32,34,38(42),39,44-docosaene
CID 122694661
9-tert-butylnaphtho[1,2-b][1]benzothiole
CID 161246304
8-(4-benzo[a]anthracen-10-yl-2,3,5,6-tetradeuteriophenyl)naphtho[1,2-b][1]benzothiole
CID 177072017

Frequently Asked Questions

What is the IUPAC name of N-[(3E)-hexa-1,3,5-trien-3-yl]naphtho[1,2-b][1]benzothiol-8-amine?
The IUPAC name of N-[(3E)-hexa-1,3,5-trien-3-yl]naphtho[1,2-b][1]benzothiol-8-amine (CID 142310256) is N-[(3E)-hexa-1,3,5-trien-3-yl]naphtho[1,2-b][1]benzothiol-8-amine.
What is the SMILES notation for N-[(3E)-hexa-1,3,5-trien-3-yl]naphtho[1,2-b][1]benzothiol-8-amine?
The canonical SMILES for N-[(3E)-hexa-1,3,5-trien-3-yl]naphtho[1,2-b][1]benzothiol-8-amine is C=C/C=C(\C=C)Nc1ccc2sc3c4ccccc4ccc3c2c1.
What is the InChIKey of N-[(3E)-hexa-1,3,5-trien-3-yl]naphtho[1,2-b][1]benzothiol-8-amine?
The InChIKey is ORVBQMIUABAFJK-FRKPEAEDSA-N. The full InChI is InChI=1S/C22H17NS/c1-3-7-16(4-2)23-17-11-13-21-20(14-17)19-12-10-15-8-5-6-9-18(15)22(19)24-21/h3-14,23H,1-2H2/b16-7+.
What are the key properties of N-[(3E)-hexa-1,3,5-trien-3-yl]naphtho[1,2-b][1]benzothiol-8-amine?
N-[(3E)-hexa-1,3,5-trien-3-yl]naphtho[1,2-b][1]benzothiol-8-amine has a molecular weight of 327.45 g/mol, XLogP of 6.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-hexa-1,3,5-trien-3-yl]naphtho[1,2-b][1]benzothiol-8-amine is sourced from PubChem (CID 142310256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).