N-[(6-chloro-1-ethylbenzimidazol-2-yl)methyl]-1,1-dioxothiolan-3-amine

C14H18ClN3O2S — CID 115472706

IUPACN-[(6-chloro-1-ethylbenzimidazol-2-yl)methyl]-1,1-dioxothiolan-3-amine
SMILESCCn1c(CNC2CCS(=O)(=O)C2)nc2ccc(Cl)cc21
InChIInChI=1S/C14H18ClN3O2S/c1-2-18-13-7-10(15)3-4-12(13)17-14(18)8-16-11-5-6-21(19,20)9-11/h3-4,7,11,16H,2,5-6,8-9H2,1H3
InChIKeyIRFRNFGMTUXLET-UHFFFAOYSA-N
MW327.84 g/mol
LogP1.99
Rot. Bonds4

About N-[(6-chloro-1-ethylbenzimidazol-2-yl)methyl]-1,1-dioxothiolan-3-amine

N-[(6-chloro-1-ethylbenzimidazol-2-yl)methyl]-1,1-dioxothiolan-3-amine (PubChem CID 115472706) has the molecular formula C14H18ClN3O2S and a molecular weight of 327.84 g/mol. Its IUPAC name is N-[(6-chloro-1-ethylbenzimidazol-2-yl)methyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[(6-chloro-1-ethylbenzimidazol-2-yl)methyl]-1,1-dioxothiolan-3-amine
PubChem CID115472706
Molecular FormulaC14H18ClN3O2S
Molecular Weight327.84 g/mol
Exact Mass327.08
IUPAC NameN-[(6-chloro-1-ethylbenzimidazol-2-yl)methyl]-1,1-dioxothiolan-3-amine
SMILESCCn1c(CNC2CCS(=O)(=O)C2)nc2ccc(Cl)cc21
InChIInChI=1S/C14H18ClN3O2S/c1-2-18-13-7-10(15)3-4-12(13)17-14(18)8-16-11-5-6-21(19,20)9-11/h3-4,7,11,16H,2,5-6,8-9H2,1H3
InChIKeyIRFRNFGMTUXLET-UHFFFAOYSA-N
XLogP1.99
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.84
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(6-chloro-1-ethylbenzimidazol-2-yl)-N-methylmethanamine
CID 46310511
N-[(6-chloro-1-ethylbenzimidazol-2-yl)methyl]-4-methylaniline
CID 115472577
N-[(1-ethyl-6-fluorobenzimidazol-2-yl)methyl]cyclopentanamine
CID 55068076
N-[2-(6-chloroindol-1-yl)ethyl]-1,1-dioxothiolan-3-amine
CID 62563402
(3S)-N-[(3-chlorophenyl)methyl]-1,1-dioxothiolan-3-amine
CID 40618468
N-[(5-chloro-2-fluorophenyl)methyl]-1,1-dioxothian-3-amine
CID 115762438
6-chloro-2-[(4-chlorophenyl)methyl]-1-ethylbenzimidazole
CID 46310462
3-[(5-chloro-1-ethylbenzimidazol-2-yl)methyl]-1,4-thiazinane 1,1-dioxide
CID 80514948
3-(6-chloro-1-ethylbenzimidazol-2-yl)propanoic acid
CID 54772684
N-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine
CID 62697401
1-[(6-chloro-1-ethylbenzimidazol-2-yl)methyl]cyclobutan-1-amine
CID 115472770
N-[(5-chloro-2-methoxyphenyl)methyl]-1,1-dioxothian-3-amine
CID 63922112

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-1-ethylbenzimidazol-2-yl)methyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[(6-chloro-1-ethylbenzimidazol-2-yl)methyl]-1,1-dioxothiolan-3-amine (CID 115472706) is N-[(6-chloro-1-ethylbenzimidazol-2-yl)methyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[(6-chloro-1-ethylbenzimidazol-2-yl)methyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[(6-chloro-1-ethylbenzimidazol-2-yl)methyl]-1,1-dioxothiolan-3-amine is CCn1c(CNC2CCS(=O)(=O)C2)nc2ccc(Cl)cc21.
What is the InChIKey of N-[(6-chloro-1-ethylbenzimidazol-2-yl)methyl]-1,1-dioxothiolan-3-amine?
The InChIKey is IRFRNFGMTUXLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O2S/c1-2-18-13-7-10(15)3-4-12(13)17-14(18)8-16-11-5-6-21(19,20)9-11/h3-4,7,11,16H,2,5-6,8-9H2,1H3.
What are the key properties of N-[(6-chloro-1-ethylbenzimidazol-2-yl)methyl]-1,1-dioxothiolan-3-amine?
N-[(6-chloro-1-ethylbenzimidazol-2-yl)methyl]-1,1-dioxothiolan-3-amine has a molecular weight of 327.84 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-1-ethylbenzimidazol-2-yl)methyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 115472706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).