acetic acid;2-[(2,6-dimethoxyphenyl)methyl]-1-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]guanidine

C18H27N5O4S — CID 87380709

IUPACacetic acid;2-[(2,6-dimethoxyphenyl)methyl]-1-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]guanidine
SMILESCC(=O)O.COc1cccc(OC)c1C/N=C(\N)Nc1nc(CN(C)C)cs1
InChIInChI=1S/C16H23N5O2S.C2H4O2/c1-21(2)9-11-10-24-16(19-11)20-15(17)18-8-12-13(22-3)6-5-7-14(12)23-4;1-2(3)4/h5-7,10H,8-9H2,1-4H3,(H3,17,18,19,20);1H3,(H,3,4)
InChIKeyJRMRZBJLSZAQTN-UHFFFAOYSA-N
MW409.51 g/mol
LogP2.24
Rot. Bonds7

About acetic acid;2-[(2,6-dimethoxyphenyl)methyl]-1-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]guanidine

acetic acid;2-[(2,6-dimethoxyphenyl)methyl]-1-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]guanidine (PubChem CID 87380709) has the molecular formula C18H27N5O4S and a molecular weight of 409.51 g/mol. Its IUPAC name is acetic acid;2-[(2,6-dimethoxyphenyl)methyl]-1-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]guanidine.

Molecular Properties

Compound Nameacetic acid;2-[(2,6-dimethoxyphenyl)methyl]-1-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]guanidine
PubChem CID87380709
Molecular FormulaC18H27N5O4S
Molecular Weight409.51 g/mol
Exact Mass409.18
IUPAC Nameacetic acid;2-[(2,6-dimethoxyphenyl)methyl]-1-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]guanidine
SMILESCC(=O)O.COc1cccc(OC)c1C/N=C(\N)Nc1nc(CN(C)C)cs1
InChIInChI=1S/C16H23N5O2S.C2H4O2/c1-21(2)9-11-10-24-16(19-11)20-15(17)18-8-12-13(22-3)6-5-7-14(12)23-4;1-2(3)4/h5-7,10H,8-9H2,1-4H3,(H3,17,18,19,20);1H3,(H,3,4)
InChIKeyJRMRZBJLSZAQTN-UHFFFAOYSA-N
XLogP2.24
TPSA122.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,6-dimethoxyphenyl)methyl]-1-(4-propan-2-yl-1,3-thiazol-2-yl)guanidine
CID 67387075
N-benzyl-2-[[N'-[(2,6-dimethoxyphenyl)methyl]carbamimidoyl]amino]-1,3-thiazole-4-carboxamide
CID 87380596
N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-2-(2-methoxyphenoxy)acetamide
CID 108726536
2-[(2,6-dimethoxyphenyl)methyl]-1-(4-thiophen-2-yl-1,3-thiazol-2-yl)guanidine;hydrobromide
CID 67386826
1-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]-2-[(2,6-dimethoxyphenyl)methyl]guanidine
CID 87381012
1-[4-(4-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-2-[(2,6-dimethoxyphenyl)methyl]guanidine
CID 87380484
1-[4-(3-chloro-2-pyridinyl)-1,3-thiazol-2-yl]-2-[(2,6-dimethoxyphenyl)methyl]guanidine
CID 87380543
1-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-[(2,6-dimethoxyphenyl)methyl]guanidine
CID 87380445
2-[(2,6-dimethoxyphenyl)methyl]-1-(4-pyrrolidin-2-yl-1,3-thiazol-2-yl)guanidine
CID 67386277
2-[(2,6-dimethoxyphenyl)methyl]-1-(5-methyl-4-phenyl-1,3-thiazol-2-yl)guanidine;hydrobromide
CID 67386436
2-[(2,6-dimethoxyphenyl)methyl]-1-[4-(6-fluoroquinolin-4-yl)-1,3-thiazol-2-yl]guanidine
CID 67386854
but-2-enedioic acid;1-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-[(2-methoxyphenyl)methyl]guanidine
CID 161026178

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[(2,6-dimethoxyphenyl)methyl]-1-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]guanidine?
The IUPAC name of acetic acid;2-[(2,6-dimethoxyphenyl)methyl]-1-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]guanidine (CID 87380709) is acetic acid;2-[(2,6-dimethoxyphenyl)methyl]-1-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]guanidine.
What is the SMILES notation for acetic acid;2-[(2,6-dimethoxyphenyl)methyl]-1-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]guanidine?
The canonical SMILES for acetic acid;2-[(2,6-dimethoxyphenyl)methyl]-1-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]guanidine is CC(=O)O.COc1cccc(OC)c1C/N=C(\N)Nc1nc(CN(C)C)cs1.
What is the InChIKey of acetic acid;2-[(2,6-dimethoxyphenyl)methyl]-1-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]guanidine?
The InChIKey is JRMRZBJLSZAQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2S.C2H4O2/c1-21(2)9-11-10-24-16(19-11)20-15(17)18-8-12-13(22-3)6-5-7-14(12)23-4;1-2(3)4/h5-7,10H,8-9H2,1-4H3,(H3,17,18,19,20);1H3,(H,3,4).
What are the key properties of acetic acid;2-[(2,6-dimethoxyphenyl)methyl]-1-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]guanidine?
acetic acid;2-[(2,6-dimethoxyphenyl)methyl]-1-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]guanidine has a molecular weight of 409.51 g/mol, XLogP of 2.24, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-[(2,6-dimethoxyphenyl)methyl]-1-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]guanidine is sourced from PubChem (CID 87380709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).