N-(4-tert-butylphenyl)-N-(2,3-dichlorophenyl)-[1]benzothiolo[2,3-g][1]benzothiol-3-amine

C30H23Cl2NS2 — CID 168794629

IUPACN-(4-tert-butylphenyl)-N-(2,3-dichlorophenyl)-[1]benzothiolo[2,3-g][1]benzothiol-3-amine
SMILESCC(C)(C)c1ccc(N(c2cccc(Cl)c2Cl)c2csc3c2ccc2sc4ccccc4c23)cc1
InChIInChI=1S/C30H23Cl2NS2/c1-30(2,3)18-11-13-19(14-12-18)33(23-9-6-8-22(31)28(23)32)24-17-34-29-20(24)15-16-26-27(29)21-7-4-5-10-25(21)35-26/h4-17H,1-3H3
InChIKeyHMBMMGFZFKJACA-UHFFFAOYSA-N
MW532.56 g/mol
LogP11.34
Rot. Bonds3

About N-(4-tert-butylphenyl)-N-(2,3-dichlorophenyl)-[1]benzothiolo[2,3-g][1]benzothiol-3-amine

N-(4-tert-butylphenyl)-N-(2,3-dichlorophenyl)-[1]benzothiolo[2,3-g][1]benzothiol-3-amine (PubChem CID 168794629) has the molecular formula C30H23Cl2NS2 and a molecular weight of 532.56 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-(2,3-dichlorophenyl)-[1]benzothiolo[2,3-g][1]benzothiol-3-amine.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-N-(2,3-dichlorophenyl)-[1]benzothiolo[2,3-g][1]benzothiol-3-amine
PubChem CID168794629
Molecular FormulaC30H23Cl2NS2
Molecular Weight532.56 g/mol
Exact Mass531.06
IUPAC NameN-(4-tert-butylphenyl)-N-(2,3-dichlorophenyl)-[1]benzothiolo[2,3-g][1]benzothiol-3-amine
SMILESCC(C)(C)c1ccc(N(c2cccc(Cl)c2Cl)c2csc3c2ccc2sc4ccccc4c23)cc1
InChIInChI=1S/C30H23Cl2NS2/c1-30(2,3)18-11-13-19(14-12-18)33(23-9-6-8-22(31)28(23)32)24-17-34-29-20(24)15-16-26-27(29)21-7-4-5-10-25(21)35-26/h4-17H,1-3H3
InChIKeyHMBMMGFZFKJACA-UHFFFAOYSA-N
XLogP11.34
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.56
LogP ≤ 511.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-(4-tert-butylphenyl)-N-(2,3-dichlorophenyl)-[1]benzothiolo[2,3-g][1]benzothiol-3-amine with MolForge

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Related Compounds

2-chloro-1-N,1-N,3-N-triphenyl-3-N-thieno[2,3-b][1]benzothiol-1-ylbenzene-1,3-diamine;N-(2,3-dichlorophenyl)-N-phenylthieno[2,3-b][1]benzothiol-1-amine;N-phenylaniline
CID 165105725
2-chloro-1-N,1-N,3-N-triphenyl-3-N-thieno[2,3-b][1]benzothiol-1-ylbenzene-1,3-diamine
CID 164802555
3-N-[3,4-bis(4-tert-butylphenyl)phenyl]-1-N-(5-tert-butyl-1-benzothiophen-3-yl)-3-N-(4-tert-butyl-2-chlorophenyl)-2-chloro-1-N-(4-propan-2-ylphenyl)benzene-1,3-diamine
CID 176592932
N,N-bis[4-(4-tert-butylphenyl)phenyl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine;N-(4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine;N-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine
CID 165067244
1-N-[2,6-bis(4-tert-butylphenyl)phenyl]-3-N-(5-tert-butyl-1-benzothiophen-3-yl)-1-N-[4-(4-tert-butylphenyl)phenyl]-3-N-(4-tert-butyl-2-triphenylen-2-ylphenyl)-2-chlorobenzene-1,3-diamine
CID 176592900
9-chloro-N,N-diphenyldibenzothiophen-4-amine
CID 139422397
4-N-[5-tert-butyl-3-(4-tert-butylanilino)-2-chlorophenyl]-4-N-(4-tert-butylphenyl)-1-N,1-N-bis(4-methylphenyl)dibenzothiophene-1,4-diamine
CID 174266433
3-N,3-N-bis(4-tert-butylphenyl)-2-chloro-1-N,1-N-bis(4-methylphenyl)benzene-1,3-diamine
CID 142466948
[2-(4-tert-butyl-N-[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-chlorophenyl]anilino)phenyl]boronic acid
CID 171740661
2-chloro-3-N-(6-methyl-1-benzothiophen-3-yl)-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
CID 161400341
N-dibenzothiophen-4-yl-N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)phenyl]dibenzothiophen-4-amine
CID 165092142
3-N-(5-tert-butyl-1-benzothiophen-3-yl)-1-N,3-N-bis(4-tert-butylphenyl)-1-N-(4-tert-butyl-2-pyren-1-ylphenyl)-2-chloro-5-phenylbenzene-1,3-diamine
CID 177085329

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-N-(2,3-dichlorophenyl)-[1]benzothiolo[2,3-g][1]benzothiol-3-amine?
The IUPAC name of N-(4-tert-butylphenyl)-N-(2,3-dichlorophenyl)-[1]benzothiolo[2,3-g][1]benzothiol-3-amine (CID 168794629) is N-(4-tert-butylphenyl)-N-(2,3-dichlorophenyl)-[1]benzothiolo[2,3-g][1]benzothiol-3-amine.
What is the SMILES notation for N-(4-tert-butylphenyl)-N-(2,3-dichlorophenyl)-[1]benzothiolo[2,3-g][1]benzothiol-3-amine?
The canonical SMILES for N-(4-tert-butylphenyl)-N-(2,3-dichlorophenyl)-[1]benzothiolo[2,3-g][1]benzothiol-3-amine is CC(C)(C)c1ccc(N(c2cccc(Cl)c2Cl)c2csc3c2ccc2sc4ccccc4c23)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-N-(2,3-dichlorophenyl)-[1]benzothiolo[2,3-g][1]benzothiol-3-amine?
The InChIKey is HMBMMGFZFKJACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23Cl2NS2/c1-30(2,3)18-11-13-19(14-12-18)33(23-9-6-8-22(31)28(23)32)24-17-34-29-20(24)15-16-26-27(29)21-7-4-5-10-25(21)35-26/h4-17H,1-3H3.
What are the key properties of N-(4-tert-butylphenyl)-N-(2,3-dichlorophenyl)-[1]benzothiolo[2,3-g][1]benzothiol-3-amine?
N-(4-tert-butylphenyl)-N-(2,3-dichlorophenyl)-[1]benzothiolo[2,3-g][1]benzothiol-3-amine has a molecular weight of 532.56 g/mol, XLogP of 11.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-N-(2,3-dichlorophenyl)-[1]benzothiolo[2,3-g][1]benzothiol-3-amine is sourced from PubChem (CID 168794629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).