1-[[4-methoxy-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]-4-methylimidazol-2-amine

C21H22N6O2S — CID 168630270

IUPAC1-[[4-methoxy-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]-4-methylimidazol-2-amine
SMILESCOc1ccc2nc(SCc3cc(C=Nn4cc(C)nc4N)ccc3OC)[nH]c2c1
InChIInChI=1S/C21H22N6O2S/c1-13-11-27(20(22)24-13)23-10-14-4-7-19(29-3)15(8-14)12-30-21-25-17-6-5-16(28-2)9-18(17)26-21/h4-11H,12H2,1-3H3,(H2,22,24)(H,25,26)
InChIKeyHLZNXGCKFGEEPH-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.84
Rot. Bonds7

About 1-[[4-methoxy-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]-4-methylimidazol-2-amine

1-[[4-methoxy-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]-4-methylimidazol-2-amine (PubChem CID 168630270) has the molecular formula C21H22N6O2S and a molecular weight of 422.51 g/mol. Its IUPAC name is 1-[[4-methoxy-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]-4-methylimidazol-2-amine.

Molecular Properties

Compound Name1-[[4-methoxy-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]-4-methylimidazol-2-amine
PubChem CID168630270
Molecular FormulaC21H22N6O2S
Molecular Weight422.51 g/mol
Exact Mass422.15
IUPAC Name1-[[4-methoxy-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]-4-methylimidazol-2-amine
SMILESCOc1ccc2nc(SCc3cc(C=Nn4cc(C)nc4N)ccc3OC)[nH]c2c1
InChIInChI=1S/C21H22N6O2S/c1-13-11-27(20(22)24-13)23-10-14-4-7-19(29-3)15(8-14)12-30-21-25-17-6-5-16(28-2)9-18(17)26-21/h4-11H,12H2,1-3H3,(H2,22,24)(H,25,26)
InChIKeyHLZNXGCKFGEEPH-UHFFFAOYSA-N
XLogP3.84
TPSA103.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[[4-methoxy-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]-4-methylimidazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-methoxy-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]guanidine
CID 168592282
1-[(6-methoxynaphthalen-2-yl)methylideneamino]-4-methylimidazol-2-amine
CID 168628492
1-[[3-(furan-2-ylmethylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168629278
6-methoxy-2-[(2-methoxyphenyl)methylsulfanyl]-1H-benzimidazole
CID 752045
1-[[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168629270
1-[[3-[[bis(prop-2-enyl)amino]methyl]-4-methoxyphenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168629415
3-[[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-methoxyphenoxy]methyl]-4-methoxybenzaldehyde
CID 168630555
N-[[4-methoxy-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578663
1-[(4-chloro-3-methoxyphenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168628669
1-[[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168629441
1-[(4-iodo-3-methoxyphenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168631305
1-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168630629

Frequently Asked Questions

What is the IUPAC name of 1-[[4-methoxy-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]-4-methylimidazol-2-amine?
The IUPAC name of 1-[[4-methoxy-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]-4-methylimidazol-2-amine (CID 168630270) is 1-[[4-methoxy-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]-4-methylimidazol-2-amine.
What is the SMILES notation for 1-[[4-methoxy-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]-4-methylimidazol-2-amine?
The canonical SMILES for 1-[[4-methoxy-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]-4-methylimidazol-2-amine is COc1ccc2nc(SCc3cc(C=Nn4cc(C)nc4N)ccc3OC)[nH]c2c1.
What is the InChIKey of 1-[[4-methoxy-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]-4-methylimidazol-2-amine?
The InChIKey is HLZNXGCKFGEEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2S/c1-13-11-27(20(22)24-13)23-10-14-4-7-19(29-3)15(8-14)12-30-21-25-17-6-5-16(28-2)9-18(17)26-21/h4-11H,12H2,1-3H3,(H2,22,24)(H,25,26).
What are the key properties of 1-[[4-methoxy-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]-4-methylimidazol-2-amine?
1-[[4-methoxy-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]-4-methylimidazol-2-amine has a molecular weight of 422.51 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-methoxy-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]-4-methylimidazol-2-amine is sourced from PubChem (CID 168630270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).