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

C18H20N6O2S — CID 168592282

IUPAC2-[[4-methoxy-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]guanidine
SMILESCOc1ccc2nc(SCc3cc(C=NN=C(N)N)ccc3OC)[nH]c2c1
InChIInChI=1S/C18H20N6O2S/c1-25-13-4-5-14-15(8-13)23-18(22-14)27-10-12-7-11(3-6-16(12)26-2)9-21-24-17(19)20/h3-9H,10H2,1-2H3,(H,22,23)(H4,19,20,24)
InChIKeyAYWKWMCWJLDWCM-UHFFFAOYSA-N
MW384.47 g/mol
LogP2.48
Rot. Bonds7

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

2-[[4-methoxy-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]guanidine (PubChem CID 168592282) has the molecular formula C18H20N6O2S and a molecular weight of 384.47 g/mol. Its IUPAC name is 2-[[4-methoxy-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]guanidine.

Molecular Properties

Compound Name2-[[4-methoxy-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]guanidine
PubChem CID168592282
Molecular FormulaC18H20N6O2S
Molecular Weight384.47 g/mol
Exact Mass384.14
IUPAC Name2-[[4-methoxy-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]guanidine
SMILESCOc1ccc2nc(SCc3cc(C=NN=C(N)N)ccc3OC)[nH]c2c1
InChIInChI=1S/C18H20N6O2S/c1-25-13-4-5-14-15(8-13)23-18(22-14)27-10-12-7-11(3-6-16(12)26-2)9-21-24-17(19)20/h3-9H,10H2,1-2H3,(H,22,23)(H4,19,20,24)
InChIKeyAYWKWMCWJLDWCM-UHFFFAOYSA-N
XLogP2.48
TPSA123.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[[4-methoxy-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168630270
6-methoxy-2-[(2-methoxyphenyl)methylsulfanyl]-1H-benzimidazole
CID 752045
N-[[4-methoxy-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578663
2-[[4-methoxy-3-[(4-methylphenyl)sulfanylmethyl]phenyl]methylideneamino]guanidine
CID 168590601
2-[[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]methylideneamino]guanidine
CID 168593056
2-[[3-[(dimethylamino)methyl]-4-methoxyphenyl]methylideneamino]guanidine
CID 168592187
1-[(E)-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-3-phenylthiourea
CID 6878732
6-methoxy-2-[[2-methoxy-5-[3-(4-methylpiperazin-1-yl)propyl]phenyl]methylsulfanyl]-1H-benzimidazole
CID 170863627
2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-6-methoxy-1H-benzimidazole
CID 134065477
3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]thiophene-2-carboxylic acid
CID 63639169
4-[3-[4-methoxy-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]phenyl]propyl]morpholine
CID 170870358
2-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-3H-benzimidazol-5-amine
CID 65327093

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methoxy-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]guanidine?
The IUPAC name of 2-[[4-methoxy-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]guanidine (CID 168592282) is 2-[[4-methoxy-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]guanidine.
What is the SMILES notation for 2-[[4-methoxy-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]guanidine?
The canonical SMILES for 2-[[4-methoxy-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]guanidine is COc1ccc2nc(SCc3cc(C=NN=C(N)N)ccc3OC)[nH]c2c1.
What is the InChIKey of 2-[[4-methoxy-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]guanidine?
The InChIKey is AYWKWMCWJLDWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O2S/c1-25-13-4-5-14-15(8-13)23-18(22-14)27-10-12-7-11(3-6-16(12)26-2)9-21-24-17(19)20/h3-9H,10H2,1-2H3,(H,22,23)(H4,19,20,24).
What are the key properties of 2-[[4-methoxy-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]guanidine?
2-[[4-methoxy-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]guanidine has a molecular weight of 384.47 g/mol, XLogP of 2.48, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methoxy-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]phenyl]methylideneamino]guanidine is sourced from PubChem (CID 168592282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).