2-(9H-thioxanthen-9-ylmethyl)-1H-benzimidazole

C21H16N2S — CID 13381459

IUPAC2-(9H-thioxanthen-9-ylmethyl)-1H-benzimidazole
SMILESc1ccc2c(c1)Sc1ccccc1C2Cc1nc2ccccc2[nH]1
InChIInChI=1S/C21H16N2S/c1-5-11-19-14(7-1)16(15-8-2-6-12-20(15)24-19)13-21-22-17-9-3-4-10-18(17)23-21/h1-12,16H,13H2,(H,22,23)
InChIKeyDCGSAWOSQFAGDN-UHFFFAOYSA-N
MW328.44 g/mol
LogP5.40
Rot. Bonds2

About 2-(9H-thioxanthen-9-ylmethyl)-1H-benzimidazole

2-(9H-thioxanthen-9-ylmethyl)-1H-benzimidazole (PubChem CID 13381459) has the molecular formula C21H16N2S and a molecular weight of 328.44 g/mol. Its IUPAC name is 2-(9H-thioxanthen-9-ylmethyl)-1H-benzimidazole.

Molecular Properties

Compound Name2-(9H-thioxanthen-9-ylmethyl)-1H-benzimidazole
PubChem CID13381459
Molecular FormulaC21H16N2S
Molecular Weight328.44 g/mol
Exact Mass328.10
IUPAC Name2-(9H-thioxanthen-9-ylmethyl)-1H-benzimidazole
SMILESc1ccc2c(c1)Sc1ccccc1C2Cc1nc2ccccc2[nH]1
InChIInChI=1S/C21H16N2S/c1-5-11-19-14(7-1)16(15-8-2-6-12-20(15)24-19)13-21-22-17-9-3-4-10-18(17)23-21/h1-12,16H,13H2,(H,22,23)
InChIKeyDCGSAWOSQFAGDN-UHFFFAOYSA-N
XLogP5.40
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.44
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(piperidin-4-ylmethyl)-1H-benzimidazole
CID 14012861
ethane;2-(piperidin-4-ylmethyl)-1H-benzimidazole
CID 162156839
2-[(4-methyl-1,3-dioxetan-2-yl)methyl]-1H-benzimidazole
CID 70794435
CID 58296357
CID 58296357
4-(1H-benzimidazol-2-ylmethyl)cyclohexane-1-carboxylic acid
CID 18378994
CID 87640795
CID 87640795
2-[7-(1H-benzimidazol-2-yl)heptyl]-1H-benzimidazole dichloride
CID 21205310
bis(2-ethyl-1H-benzimidazole);sulfane
CID 68768079
1H-benzimidazol-2-ylmethanamine;hydrate
CID 23192500
4-(1H-benzimidazol-2-ylmethyl)piperidine-1-carboxylic acid
CID 67434741
2-amino-5-(1H-benzimidazol-2-ylmethyl)-1,3-thiazol-4-one
CID 69482952
2-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]methyl]-1H-benzimidazole
CID 46981222

Frequently Asked Questions

What is the IUPAC name of 2-(9H-thioxanthen-9-ylmethyl)-1H-benzimidazole?
The IUPAC name of 2-(9H-thioxanthen-9-ylmethyl)-1H-benzimidazole (CID 13381459) is 2-(9H-thioxanthen-9-ylmethyl)-1H-benzimidazole.
What is the SMILES notation for 2-(9H-thioxanthen-9-ylmethyl)-1H-benzimidazole?
The canonical SMILES for 2-(9H-thioxanthen-9-ylmethyl)-1H-benzimidazole is c1ccc2c(c1)Sc1ccccc1C2Cc1nc2ccccc2[nH]1.
What is the InChIKey of 2-(9H-thioxanthen-9-ylmethyl)-1H-benzimidazole?
The InChIKey is DCGSAWOSQFAGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2S/c1-5-11-19-14(7-1)16(15-8-2-6-12-20(15)24-19)13-21-22-17-9-3-4-10-18(17)23-21/h1-12,16H,13H2,(H,22,23).
What are the key properties of 2-(9H-thioxanthen-9-ylmethyl)-1H-benzimidazole?
2-(9H-thioxanthen-9-ylmethyl)-1H-benzimidazole has a molecular weight of 328.44 g/mol, XLogP of 5.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9H-thioxanthen-9-ylmethyl)-1H-benzimidazole is sourced from PubChem (CID 13381459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).