N-phenyl-N-(4-propan-2-ylphenyl)naphtho[2,1-b][1]benzothiol-10-amine

C31H25NS — CID 90263586

IUPACN-phenyl-N-(4-propan-2-ylphenyl)naphtho[2,1-b][1]benzothiol-10-amine
SMILESCC(C)c1ccc(N(c2ccccc2)c2ccc3sc4ccc5ccccc5c4c3c2)cc1
InChIInChI=1S/C31H25NS/c1-21(2)22-12-15-25(16-13-22)32(24-9-4-3-5-10-24)26-17-19-29-28(20-26)31-27-11-7-6-8-23(27)14-18-30(31)33-29/h3-21H,1-2H3
InChIKeyINOIHTBNQOHLBI-UHFFFAOYSA-N
MW443.62 g/mol
LogP9.80
Rot. Bonds4

About N-phenyl-N-(4-propan-2-ylphenyl)naphtho[2,1-b][1]benzothiol-10-amine

N-phenyl-N-(4-propan-2-ylphenyl)naphtho[2,1-b][1]benzothiol-10-amine (PubChem CID 90263586) has the molecular formula C31H25NS and a molecular weight of 443.62 g/mol. Its IUPAC name is N-phenyl-N-(4-propan-2-ylphenyl)naphtho[2,1-b][1]benzothiol-10-amine.

Molecular Properties

Compound NameN-phenyl-N-(4-propan-2-ylphenyl)naphtho[2,1-b][1]benzothiol-10-amine
PubChem CID90263586
Molecular FormulaC31H25NS
Molecular Weight443.62 g/mol
Exact Mass443.17
IUPAC NameN-phenyl-N-(4-propan-2-ylphenyl)naphtho[2,1-b][1]benzothiol-10-amine
SMILESCC(C)c1ccc(N(c2ccccc2)c2ccc3sc4ccc5ccccc5c4c3c2)cc1
InChIInChI=1S/C31H25NS/c1-21(2)22-12-15-25(16-13-22)32(24-9-4-3-5-10-24)26-17-19-29-28(20-26)31-27-11-7-6-8-23(27)14-18-30(31)33-29/h3-21H,1-2H3
InChIKeyINOIHTBNQOHLBI-UHFFFAOYSA-N
XLogP9.80
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.62
LogP ≤ 59.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-naphthalen-2-yl-N-phenylnaphtho[2,1-b][1]benzothiol-10-amine
CID 90263592
N-naphtho[2,1-b][1]benzothiol-10-yl-N-[4-(4-phenylphenyl)phenyl]naphtho[2,1-b][1]benzothiol-10-amine
CID 118616579
7-N-naphtho[2,1-b][1]benzothiol-9-yl-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 146573607
N-(4-naphthalen-2-ylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-10-amine
CID 170038744
N-(4-isocyanophenyl)-N-phenylnaphtho[2,1-b][1]benzothiol-10-amine
CID 123973582
N-(3-naphtho[2,1-b][1]benzothiol-10-ylphenyl)-N,8-diphenyldibenzothiophen-2-amine
CID 170050563
N-chrysen-3-yl-N-phenylnaphtho[2,1-b][1]benzothiol-3-amine
CID 170140492
N-dibenzothiophen-3-yl-N-phenylnaphtho[2,1-b][1]benzothiol-2-amine
CID 170039484
N-chrysen-6-yl-N-phenylnaphtho[2,1-b][1]benzothiol-10-amine
CID 170140481
9-propan-2-ylnaphtho[2,1-b][1]benzothiole
CID 71126581
N-phenyl-N-[4-(4-phenylphenyl)phenyl]naphtho[2,1-b][1]benzothiol-2-amine
CID 170037216
N-phenyl-N-[4-(2-phenylphenyl)phenyl]naphtho[2,1-b][1]benzothiol-2-amine
CID 170037124

Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-(4-propan-2-ylphenyl)naphtho[2,1-b][1]benzothiol-10-amine?
The IUPAC name of N-phenyl-N-(4-propan-2-ylphenyl)naphtho[2,1-b][1]benzothiol-10-amine (CID 90263586) is N-phenyl-N-(4-propan-2-ylphenyl)naphtho[2,1-b][1]benzothiol-10-amine.
What is the SMILES notation for N-phenyl-N-(4-propan-2-ylphenyl)naphtho[2,1-b][1]benzothiol-10-amine?
The canonical SMILES for N-phenyl-N-(4-propan-2-ylphenyl)naphtho[2,1-b][1]benzothiol-10-amine is CC(C)c1ccc(N(c2ccccc2)c2ccc3sc4ccc5ccccc5c4c3c2)cc1.
What is the InChIKey of N-phenyl-N-(4-propan-2-ylphenyl)naphtho[2,1-b][1]benzothiol-10-amine?
The InChIKey is INOIHTBNQOHLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25NS/c1-21(2)22-12-15-25(16-13-22)32(24-9-4-3-5-10-24)26-17-19-29-28(20-26)31-27-11-7-6-8-23(27)14-18-30(31)33-29/h3-21H,1-2H3.
What are the key properties of N-phenyl-N-(4-propan-2-ylphenyl)naphtho[2,1-b][1]benzothiol-10-amine?
N-phenyl-N-(4-propan-2-ylphenyl)naphtho[2,1-b][1]benzothiol-10-amine has a molecular weight of 443.62 g/mol, XLogP of 9.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-(4-propan-2-ylphenyl)naphtho[2,1-b][1]benzothiol-10-amine is sourced from PubChem (CID 90263586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).