N-(4-chlorophenyl)sulfanyl-1-[6-(difluoromethyl)-1-ethylbenzimidazol-2-yl]methanamine

C17H16ClF2N3S — CID 143667913

IUPACN-(4-chlorophenyl)sulfanyl-1-[6-(difluoromethyl)-1-ethylbenzimidazol-2-yl]methanamine
SMILESCCn1c(CNSc2ccc(Cl)cc2)nc2ccc(C(F)F)cc21
InChIInChI=1S/C17H16ClF2N3S/c1-2-23-15-9-11(17(19)20)3-8-14(15)22-16(23)10-21-24-13-6-4-12(18)5-7-13/h3-9,17,21H,2,10H2,1H3
InChIKeyNGTDYJIGHRQJCV-UHFFFAOYSA-N
MW367.85 g/mol
LogP5.44
Rot. Bonds6

About N-(4-chlorophenyl)sulfanyl-1-[6-(difluoromethyl)-1-ethylbenzimidazol-2-yl]methanamine

N-(4-chlorophenyl)sulfanyl-1-[6-(difluoromethyl)-1-ethylbenzimidazol-2-yl]methanamine (PubChem CID 143667913) has the molecular formula C17H16ClF2N3S and a molecular weight of 367.85 g/mol. Its IUPAC name is N-(4-chlorophenyl)sulfanyl-1-[6-(difluoromethyl)-1-ethylbenzimidazol-2-yl]methanamine.

Molecular Properties

Compound NameN-(4-chlorophenyl)sulfanyl-1-[6-(difluoromethyl)-1-ethylbenzimidazol-2-yl]methanamine
PubChem CID143667913
Molecular FormulaC17H16ClF2N3S
Molecular Weight367.85 g/mol
Exact Mass367.07
IUPAC NameN-(4-chlorophenyl)sulfanyl-1-[6-(difluoromethyl)-1-ethylbenzimidazol-2-yl]methanamine
SMILESCCn1c(CNSc2ccc(Cl)cc2)nc2ccc(C(F)F)cc21
InChIInChI=1S/C17H16ClF2N3S/c1-2-23-15-9-11(17(19)20)3-8-14(15)22-16(23)10-21-24-13-6-4-12(18)5-7-13/h3-9,17,21H,2,10H2,1H3
InChIKeyNGTDYJIGHRQJCV-UHFFFAOYSA-N
XLogP5.44
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.85
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(4-chlorophenyl)sulfanylamino]methyl]-3-ethylbenzimidazole-5-carbaldehyde;N,N-dimethylmethanamine
CID 143667857
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
3-(6-chloro-1-ethylbenzimidazol-2-yl)-2-methylpropan-1-amine
CID 113316610
N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-2-methylpropan-1-amine
CID 115472958
N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]butan-2-amine
CID 115472928
2-(6-chloro-1-ethylbenzimidazol-2-yl)-1-phenylethanamine
CID 115472609
methyl 3-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethylbenzimidazol-5-yl]sulfanylpropanoate
CID 87324143
1-(4-chlorophenyl)-N-[[1-[(3-chlorophenyl)methyl]-6-propylsulfanylbenzimidazol-2-yl]methyl]methanamine
CID 134084440
6-chloro-2-(chloromethyl)-1-(2-methylpropyl)benzimidazole
CID 115470827

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)sulfanyl-1-[6-(difluoromethyl)-1-ethylbenzimidazol-2-yl]methanamine?
The IUPAC name of N-(4-chlorophenyl)sulfanyl-1-[6-(difluoromethyl)-1-ethylbenzimidazol-2-yl]methanamine (CID 143667913) is N-(4-chlorophenyl)sulfanyl-1-[6-(difluoromethyl)-1-ethylbenzimidazol-2-yl]methanamine.
What is the SMILES notation for N-(4-chlorophenyl)sulfanyl-1-[6-(difluoromethyl)-1-ethylbenzimidazol-2-yl]methanamine?
The canonical SMILES for N-(4-chlorophenyl)sulfanyl-1-[6-(difluoromethyl)-1-ethylbenzimidazol-2-yl]methanamine is CCn1c(CNSc2ccc(Cl)cc2)nc2ccc(C(F)F)cc21.
What is the InChIKey of N-(4-chlorophenyl)sulfanyl-1-[6-(difluoromethyl)-1-ethylbenzimidazol-2-yl]methanamine?
The InChIKey is NGTDYJIGHRQJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF2N3S/c1-2-23-15-9-11(17(19)20)3-8-14(15)22-16(23)10-21-24-13-6-4-12(18)5-7-13/h3-9,17,21H,2,10H2,1H3.
What are the key properties of N-(4-chlorophenyl)sulfanyl-1-[6-(difluoromethyl)-1-ethylbenzimidazol-2-yl]methanamine?
N-(4-chlorophenyl)sulfanyl-1-[6-(difluoromethyl)-1-ethylbenzimidazol-2-yl]methanamine has a molecular weight of 367.85 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)sulfanyl-1-[6-(difluoromethyl)-1-ethylbenzimidazol-2-yl]methanamine is sourced from PubChem (CID 143667913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).