4-(10H-cyclohepta[b][1]benzothiol-4-yl)aniline

C19H15NS — CID 139498191

IUPAC4-(10H-cyclohepta[b][1]benzothiol-4-yl)aniline
SMILESNc1ccc(-c2cccc3c4c(sc23)C=CC=CC4)cc1
InChIInChI=1S/C19H15NS/c20-14-11-9-13(10-12-14)15-6-4-7-17-16-5-2-1-3-8-18(16)21-19(15)17/h1-4,6-12H,5,20H2
InChIKeyPHHGSRRZLDDNRK-UHFFFAOYSA-N
MW289.40 g/mol
LogP5.28
Rot. Bonds1

About 4-(10H-cyclohepta[b][1]benzothiol-4-yl)aniline

4-(10H-cyclohepta[b][1]benzothiol-4-yl)aniline (PubChem CID 139498191) has the molecular formula C19H15NS and a molecular weight of 289.40 g/mol. Its IUPAC name is 4-(10H-cyclohepta[b][1]benzothiol-4-yl)aniline.

Molecular Properties

Compound Name4-(10H-cyclohepta[b][1]benzothiol-4-yl)aniline
PubChem CID139498191
Molecular FormulaC19H15NS
Molecular Weight289.40 g/mol
Exact Mass289.09
IUPAC Name4-(10H-cyclohepta[b][1]benzothiol-4-yl)aniline
SMILESNc1ccc(-c2cccc3c4c(sc23)C=CC=CC4)cc1
InChIInChI=1S/C19H15NS/c20-14-11-9-13(10-12-14)15-6-4-7-17-16-5-2-1-3-8-18(16)21-19(15)17/h1-4,6-12H,5,20H2
InChIKeyPHHGSRRZLDDNRK-UHFFFAOYSA-N
XLogP5.28
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.40
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[10-[2-(4-aminophenyl)phenyl]perylen-3-yl]phenyl]aniline
CID 171053057
4-[3-[3-(8,9-dihydrodibenzothiophen-4-yl)phenyl]phenyl]dibenzothiophene
CID 70991547
11-[4-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 169038040
6-(6-fluoranthen-2-ylnaphthalen-2-yl)-1,2-dihydrodibenzothiophene
CID 166954900
3-[4-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-6-methyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene;ethane
CID 145347717
4,6-bis(4-dibenzothiophen-4-ylphenyl)dibenzothiophene
CID 118439385
4-(4-aminophenyl)-2,3,5,6-tetra(dibenzothiophen-4-yl)aniline
CID 87350146
14,14-dimethyl-12-prop-2-enyl-9-thiatetracyclo[8.7.0.02,8.011,15]heptadeca-1(10),2(8),4,6,11(15),16-hexaene
CID 144907299
4-(4-methylphenyl)dibenzothiophene;methylphosphane
CID 142353145
(16E)-N-(9H-fluoren-1-yl)-4-methyl-N-(2-phenylphenyl)-20-thiaheptacyclo[16.12.0.02,6.08,16.09,14.019,28.021,27]triaconta-1(18),2(6),3,7,9(14),10,12,16,19(28),21(27),22,24,29-tridecaen-12-amine
CID 174041049
9-[6-[2-(3,12,12-trimethyl-2,3-dihydroindeno[1,2-c]carbazol-5-yl)phenyl]cyclohexa-1,3-dien-1-yl]-21-thia-9-azapentacyclo[11.8.0.02,10.03,8.014,20]henicosa-1(13),2(10),3,5,7,11,14(20),16,18-nonaene
CID 126695506
4-(4-dibenzofuran-4-ylphenyl)aniline
CID 58510844

Frequently Asked Questions

What is the IUPAC name of 4-(10H-cyclohepta[b][1]benzothiol-4-yl)aniline?
The IUPAC name of 4-(10H-cyclohepta[b][1]benzothiol-4-yl)aniline (CID 139498191) is 4-(10H-cyclohepta[b][1]benzothiol-4-yl)aniline.
What is the SMILES notation for 4-(10H-cyclohepta[b][1]benzothiol-4-yl)aniline?
The canonical SMILES for 4-(10H-cyclohepta[b][1]benzothiol-4-yl)aniline is Nc1ccc(-c2cccc3c4c(sc23)C=CC=CC4)cc1.
What is the InChIKey of 4-(10H-cyclohepta[b][1]benzothiol-4-yl)aniline?
The InChIKey is PHHGSRRZLDDNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NS/c20-14-11-9-13(10-12-14)15-6-4-7-17-16-5-2-1-3-8-18(16)21-19(15)17/h1-4,6-12H,5,20H2.
What are the key properties of 4-(10H-cyclohepta[b][1]benzothiol-4-yl)aniline?
4-(10H-cyclohepta[b][1]benzothiol-4-yl)aniline has a molecular weight of 289.40 g/mol, XLogP of 5.28, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(10H-cyclohepta[b][1]benzothiol-4-yl)aniline is sourced from PubChem (CID 139498191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).