2-[[(4-chlorophenyl)sulfanylamino]methyl]-3-ethylbenzimidazole-5-carbaldehyde;N,N-dimethylmethanamine

C20H25ClN4OS — CID 143667857

IUPAC2-[[(4-chlorophenyl)sulfanylamino]methyl]-3-ethylbenzimidazole-5-carbaldehyde;N,N-dimethylmethanamine
SMILESCCn1c(CNSc2ccc(Cl)cc2)nc2ccc(C=O)cc21.CN(C)C
InChIInChI=1S/C17H16ClN3OS.C3H9N/c1-2-21-16-9-12(11-22)3-8-15(16)20-17(21)10-19-23-14-6-4-13(18)5-7-14;1-4(2)3/h3-9,11,19H,2,10H2,1H3;1-3H3
InChIKeyZOGFDTYUCLAJNR-UHFFFAOYSA-N
MW404.97 g/mol
LogP4.50
Rot. Bonds6

About 2-[[(4-chlorophenyl)sulfanylamino]methyl]-3-ethylbenzimidazole-5-carbaldehyde;N,N-dimethylmethanamine

2-[[(4-chlorophenyl)sulfanylamino]methyl]-3-ethylbenzimidazole-5-carbaldehyde;N,N-dimethylmethanamine (PubChem CID 143667857) has the molecular formula C20H25ClN4OS and a molecular weight of 404.97 g/mol. Its IUPAC name is 2-[[(4-chlorophenyl)sulfanylamino]methyl]-3-ethylbenzimidazole-5-carbaldehyde;N,N-dimethylmethanamine.

Molecular Properties

Compound Name2-[[(4-chlorophenyl)sulfanylamino]methyl]-3-ethylbenzimidazole-5-carbaldehyde;N,N-dimethylmethanamine
PubChem CID143667857
Molecular FormulaC20H25ClN4OS
Molecular Weight404.97 g/mol
Exact Mass404.14
IUPAC Name2-[[(4-chlorophenyl)sulfanylamino]methyl]-3-ethylbenzimidazole-5-carbaldehyde;N,N-dimethylmethanamine
SMILESCCn1c(CNSc2ccc(Cl)cc2)nc2ccc(C=O)cc21.CN(C)C
InChIInChI=1S/C17H16ClN3OS.C3H9N/c1-2-21-16-9-12(11-22)3-8-15(16)20-17(21)10-19-23-14-6-4-13(18)5-7-14;1-4(2)3/h3-9,11,19H,2,10H2,1H3;1-3H3
InChIKeyZOGFDTYUCLAJNR-UHFFFAOYSA-N
XLogP4.50
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.97
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorophenyl)sulfanyl-1-[6-(difluoromethyl)-1-ethylbenzimidazol-2-yl]methanamine
CID 143667913
N-(4-chlorophenyl)sulfanyl-1-[1-ethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]methanamine
CID 143667934
1-(6-chloro-1-ethylbenzimidazol-2-yl)-N-methylmethanamine
CID 46310511
6-chloro-2-[(4-chlorophenyl)methyl]-1-ethylbenzimidazole
CID 46310462
N-[(6-chloro-1-ethylbenzimidazol-2-yl)methyl]-4-methylaniline
CID 115472577
1-[(6-chloro-1-ethylbenzimidazol-2-yl)methyl]cyclobutan-1-amine
CID 115472770
3-ethyl-2-[[2-(6-fluoro-2-pyridinyl)-1,2-dihydroimidazol-3-yl]methyl]benzimidazole-5-carbaldehyde
CID 142149625
N,2-dimethyl-N-(2-methylpropyl)propan-1-amine;ethane;3-ethyl-2-(methylamino)benzimidazole-5-carbaldehyde;4-methylbenzaldehyde
CID 142936936
3-(6-chloro-1-ethylbenzimidazol-2-yl)propanoic acid
CID 54772684
N-[(6-chloro-1-ethylbenzimidazol-2-yl)methyl]-1,1-dioxothiolan-3-amine
CID 115472706
1-(4-chlorophenyl)-N-[[1-[(3-chlorophenyl)methyl]-6-propylsulfanylbenzimidazol-2-yl]methyl]methanamine
CID 134084440
3-(6-chloro-1-ethylbenzimidazol-2-yl)-2-methylpropan-1-amine
CID 113316610

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-chlorophenyl)sulfanylamino]methyl]-3-ethylbenzimidazole-5-carbaldehyde;N,N-dimethylmethanamine?
The IUPAC name of 2-[[(4-chlorophenyl)sulfanylamino]methyl]-3-ethylbenzimidazole-5-carbaldehyde;N,N-dimethylmethanamine (CID 143667857) is 2-[[(4-chlorophenyl)sulfanylamino]methyl]-3-ethylbenzimidazole-5-carbaldehyde;N,N-dimethylmethanamine.
What is the SMILES notation for 2-[[(4-chlorophenyl)sulfanylamino]methyl]-3-ethylbenzimidazole-5-carbaldehyde;N,N-dimethylmethanamine?
The canonical SMILES for 2-[[(4-chlorophenyl)sulfanylamino]methyl]-3-ethylbenzimidazole-5-carbaldehyde;N,N-dimethylmethanamine is CCn1c(CNSc2ccc(Cl)cc2)nc2ccc(C=O)cc21.CN(C)C.
What is the InChIKey of 2-[[(4-chlorophenyl)sulfanylamino]methyl]-3-ethylbenzimidazole-5-carbaldehyde;N,N-dimethylmethanamine?
The InChIKey is ZOGFDTYUCLAJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3OS.C3H9N/c1-2-21-16-9-12(11-22)3-8-15(16)20-17(21)10-19-23-14-6-4-13(18)5-7-14;1-4(2)3/h3-9,11,19H,2,10H2,1H3;1-3H3.
What are the key properties of 2-[[(4-chlorophenyl)sulfanylamino]methyl]-3-ethylbenzimidazole-5-carbaldehyde;N,N-dimethylmethanamine?
2-[[(4-chlorophenyl)sulfanylamino]methyl]-3-ethylbenzimidazole-5-carbaldehyde;N,N-dimethylmethanamine has a molecular weight of 404.97 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-chlorophenyl)sulfanylamino]methyl]-3-ethylbenzimidazole-5-carbaldehyde;N,N-dimethylmethanamine is sourced from PubChem (CID 143667857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).