1-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]-N-(methylideneamino)methanamine

C26H19N3S — CID 170129796

IUPAC1-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]-N-(methylideneamino)methanamine
SMILESC=NNCc1cccc(-n2c3ccccc3c3ccc4sc5ccccc5c4c32)c1
InChIInChI=1S/C26H19N3S/c1-27-28-16-17-7-6-8-18(15-17)29-22-11-4-2-9-19(22)20-13-14-24-25(26(20)29)21-10-3-5-12-23(21)30-24/h2-15,28H,1,16H2
InChIKeyLVHXAYMNQPKEDZ-UHFFFAOYSA-N
MW405.53 g/mol
LogP6.86
Rot. Bonds4

About 1-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]-N-(methylideneamino)methanamine

1-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]-N-(methylideneamino)methanamine (PubChem CID 170129796) has the molecular formula C26H19N3S and a molecular weight of 405.53 g/mol. Its IUPAC name is 1-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]-N-(methylideneamino)methanamine.

Molecular Properties

Compound Name1-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]-N-(methylideneamino)methanamine
PubChem CID170129796
Molecular FormulaC26H19N3S
Molecular Weight405.53 g/mol
Exact Mass405.13
IUPAC Name1-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]-N-(methylideneamino)methanamine
SMILESC=NNCc1cccc(-n2c3ccccc3c3ccc4sc5ccccc5c4c32)c1
InChIInChI=1S/C26H19N3S/c1-27-28-16-17-7-6-8-18(15-17)29-22-11-4-2-9-19(22)20-13-14-24-25(26(20)29)21-10-3-5-12-23(21)30-24/h2-15,28H,1,16H2
InChIKeyLVHXAYMNQPKEDZ-UHFFFAOYSA-N
XLogP6.86
TPSA29.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.53
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

12-[3-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167192716
12-[4-(3-carbazol-9-ylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167192765
12-[3-[2,6-bis[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 126630823
12-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 164960183
12-phenyl-15-(4-phenylphenyl)-24-thia-12,15-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaene
CID 144705068
12-[2-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167193517
12-[4-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167193191
12-[4-(3,5-diphenylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 118503100
12-[3-[4-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]-6-[4-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]pyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-a]carbazole;12-[3-[6-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]-2-[4-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-a]carbazole;12-[3-[2,6-bis[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 158286176
12-(9-bromodibenzothiophen-2-yl)-11-phenylindolo[2,3-a]carbazole
CID 148600416
12-[3-(2-phenyl-1,2-dihydroquinazolin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 130180366
12-[3-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 130334120

Frequently Asked Questions

What is the IUPAC name of 1-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]-N-(methylideneamino)methanamine?
The IUPAC name of 1-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]-N-(methylideneamino)methanamine (CID 170129796) is 1-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]-N-(methylideneamino)methanamine.
What is the SMILES notation for 1-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]-N-(methylideneamino)methanamine?
The canonical SMILES for 1-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]-N-(methylideneamino)methanamine is C=NNCc1cccc(-n2c3ccccc3c3ccc4sc5ccccc5c4c32)c1.
What is the InChIKey of 1-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]-N-(methylideneamino)methanamine?
The InChIKey is LVHXAYMNQPKEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3S/c1-27-28-16-17-7-6-8-18(15-17)29-22-11-4-2-9-19(22)20-13-14-24-25(26(20)29)21-10-3-5-12-23(21)30-24/h2-15,28H,1,16H2.
What are the key properties of 1-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]-N-(methylideneamino)methanamine?
1-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]-N-(methylideneamino)methanamine has a molecular weight of 405.53 g/mol, XLogP of 6.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]-N-(methylideneamino)methanamine is sourced from PubChem (CID 170129796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).