2-but-3-enylguanidine;1,5-dimethyl-2-(3-phenoxyphenyl)benzimidazole;ethane;N-(1,3-thiazol-2-yl)formamide

C32H39N7O2S — CID 143663193

IUPAC2-but-3-enylguanidine;1,5-dimethyl-2-(3-phenoxyphenyl)benzimidazole;ethane;N-(1,3-thiazol-2-yl)formamide
SMILESC=CCCN=C(N)N.CC.Cc1ccc2c(c1)nc(-c1cccc(Oc3ccccc3)c1)n2C.O=CNc1nccs1
InChIInChI=1S/C21H18N2O.C5H11N3.C4H4N2OS.C2H6/c1-15-11-12-20-19(13-15)22-21(23(20)2)16-7-6-10-18(14-16)24-17-8-4-3-5-9-17;1-2-3-4-8-5(6)7;7-3-6-4-5-1-2-8-4;1-2/h3-14H,1-2H3;2H,1,3-4H2,(H4,6,7,8);1-3H,(H,5,6,7);1-2H3
InChIKeyGWIXWWSMQXQBBQ-UHFFFAOYSA-N
MW585.78 g/mol
LogP6.91
Rot. Bonds8

About 2-but-3-enylguanidine;1,5-dimethyl-2-(3-phenoxyphenyl)benzimidazole;ethane;N-(1,3-thiazol-2-yl)formamide

2-but-3-enylguanidine;1,5-dimethyl-2-(3-phenoxyphenyl)benzimidazole;ethane;N-(1,3-thiazol-2-yl)formamide (PubChem CID 143663193) has the molecular formula C32H39N7O2S and a molecular weight of 585.78 g/mol. Its IUPAC name is 2-but-3-enylguanidine;1,5-dimethyl-2-(3-phenoxyphenyl)benzimidazole;ethane;N-(1,3-thiazol-2-yl)formamide.

Molecular Properties

Compound Name2-but-3-enylguanidine;1,5-dimethyl-2-(3-phenoxyphenyl)benzimidazole;ethane;N-(1,3-thiazol-2-yl)formamide
PubChem CID143663193
Molecular FormulaC32H39N7O2S
Molecular Weight585.78 g/mol
Exact Mass585.29
IUPAC Name2-but-3-enylguanidine;1,5-dimethyl-2-(3-phenoxyphenyl)benzimidazole;ethane;N-(1,3-thiazol-2-yl)formamide
SMILESC=CCCN=C(N)N.CC.Cc1ccc2c(c1)nc(-c1cccc(Oc3ccccc3)c1)n2C.O=CNc1nccs1
InChIInChI=1S/C21H18N2O.C5H11N3.C4H4N2OS.C2H6/c1-15-11-12-20-19(13-15)22-21(23(20)2)16-7-6-10-18(14-16)24-17-8-4-3-5-9-17;1-2-3-4-8-5(6)7;7-3-6-4-5-1-2-8-4;1-2/h3-14H,1-2H3;2H,1,3-4H2,(H4,6,7,8);1-3H,(H,5,6,7);1-2H3
InChIKeyGWIXWWSMQXQBBQ-UHFFFAOYSA-N
XLogP6.91
TPSA133.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.78
LogP ≤ 56.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-(1,3-thiazol-2-yl)benzimidazole-5-carboxamide
CID 89224505
1-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-(4-methoxyphenyl)-2-(3-phenoxyphenyl)benzimidazole-5-carboxamide
CID 89224501
1-methyl-2-[3-[3-(4-phenyl-2-pyridinyl)phenoxy]phenyl]benzimidazole
CID 162138399
1-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-pyridin-4-ylbenzimidazole-5-carboxamide
CID 69228252
1-(2-amino-2-oxoethyl)-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide;ethane;2-propylguanidine
CID 143663437
2-(1,5-dimethylbenzimidazol-2-yl)thiophen-3-amine
CID 60785137
(4-phenylphenyl) 3-(1-methylbenzimidazol-2-yl)benzoate
CID 20556662
1-methyl-3-[3-(3-phenoxyphenyl)phenyl]benzene
CID 134391841
3-[3-(1-methylbenzimidazol-2-yl)phenoxy]-11-phenyl-5-pyridin-2-ylindolo[3,2-b]carbazole
CID 140954841
1-methyl-4-(2-methylbutan-2-yl)benzene;N-(1,3-thiazol-2-yl)formamide
CID 142832976
2-(1,2-dimethylbenzimidazol-5-yl)-N-(1,3-thiazol-2-yl)acetamide
CID 110773212
1-methyl-4-phenoxybenzene;4-[(3-methylphenoxy)methyl]pyridine;1-methyl-4-phenylbenzene
CID 158309551

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enylguanidine;1,5-dimethyl-2-(3-phenoxyphenyl)benzimidazole;ethane;N-(1,3-thiazol-2-yl)formamide?
The IUPAC name of 2-but-3-enylguanidine;1,5-dimethyl-2-(3-phenoxyphenyl)benzimidazole;ethane;N-(1,3-thiazol-2-yl)formamide (CID 143663193) is 2-but-3-enylguanidine;1,5-dimethyl-2-(3-phenoxyphenyl)benzimidazole;ethane;N-(1,3-thiazol-2-yl)formamide.
What is the SMILES notation for 2-but-3-enylguanidine;1,5-dimethyl-2-(3-phenoxyphenyl)benzimidazole;ethane;N-(1,3-thiazol-2-yl)formamide?
The canonical SMILES for 2-but-3-enylguanidine;1,5-dimethyl-2-(3-phenoxyphenyl)benzimidazole;ethane;N-(1,3-thiazol-2-yl)formamide is C=CCCN=C(N)N.CC.Cc1ccc2c(c1)nc(-c1cccc(Oc3ccccc3)c1)n2C.O=CNc1nccs1.
What is the InChIKey of 2-but-3-enylguanidine;1,5-dimethyl-2-(3-phenoxyphenyl)benzimidazole;ethane;N-(1,3-thiazol-2-yl)formamide?
The InChIKey is GWIXWWSMQXQBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O.C5H11N3.C4H4N2OS.C2H6/c1-15-11-12-20-19(13-15)22-21(23(20)2)16-7-6-10-18(14-16)24-17-8-4-3-5-9-17;1-2-3-4-8-5(6)7;7-3-6-4-5-1-2-8-4;1-2/h3-14H,1-2H3;2H,1,3-4H2,(H4,6,7,8);1-3H,(H,5,6,7);1-2H3.
What are the key properties of 2-but-3-enylguanidine;1,5-dimethyl-2-(3-phenoxyphenyl)benzimidazole;ethane;N-(1,3-thiazol-2-yl)formamide?
2-but-3-enylguanidine;1,5-dimethyl-2-(3-phenoxyphenyl)benzimidazole;ethane;N-(1,3-thiazol-2-yl)formamide has a molecular weight of 585.78 g/mol, XLogP of 6.91, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enylguanidine;1,5-dimethyl-2-(3-phenoxyphenyl)benzimidazole;ethane;N-(1,3-thiazol-2-yl)formamide is sourced from PubChem (CID 143663193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).