1-[4-[5-(aminomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-(2,2-dimethylpropyl)guanidine;dihydrochloride

C14H23Cl2N5OS — CID 139729789

IUPAC1-[4-[5-(aminomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-(2,2-dimethylpropyl)guanidine;dihydrochloride
SMILESCC(C)(C)C/N=C(\N)Nc1nc(-c2ccc(CN)o2)cs1.Cl.Cl
InChIInChI=1S/C14H21N5OS.2ClH/c1-14(2,3)8-17-12(16)19-13-18-10(7-21-13)11-5-4-9(6-15)20-11;;/h4-5,7H,6,8,15H2,1-3H3,(H3,16,17,18,19);2*1H
InChIKeyOAOOPHORFYZTPW-UHFFFAOYSA-N
MW380.35 g/mol
LogP3.48
Rot. Bonds4

About 1-[4-[5-(aminomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-(2,2-dimethylpropyl)guanidine;dihydrochloride

1-[4-[5-(aminomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-(2,2-dimethylpropyl)guanidine;dihydrochloride (PubChem CID 139729789) has the molecular formula C14H23Cl2N5OS and a molecular weight of 380.35 g/mol. Its IUPAC name is 1-[4-[5-(aminomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-(2,2-dimethylpropyl)guanidine;dihydrochloride.

Molecular Properties

Compound Name1-[4-[5-(aminomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-(2,2-dimethylpropyl)guanidine;dihydrochloride
PubChem CID139729789
Molecular FormulaC14H23Cl2N5OS
Molecular Weight380.35 g/mol
Exact Mass379.10
IUPAC Name1-[4-[5-(aminomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-(2,2-dimethylpropyl)guanidine;dihydrochloride
SMILESCC(C)(C)C/N=C(\N)Nc1nc(-c2ccc(CN)o2)cs1.Cl.Cl
InChIInChI=1S/C14H21N5OS.2ClH/c1-14(2,3)8-17-12(16)19-13-18-10(7-21-13)11-5-4-9(6-15)20-11;;/h4-5,7H,6,8,15H2,1-3H3,(H3,16,17,18,19);2*1H
InChIKeyOAOOPHORFYZTPW-UHFFFAOYSA-N
XLogP3.48
TPSA102.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.35
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

1-[4-[5-(aminomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-(2-methylpropyl)guanidine
CID 57177289
1-[4-[5-(aminomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-[2-(2-methoxyphenyl)ethyl]guanidine;dihydrochloride
CID 139729799
1-[4-[5-(aminomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-[(2-phenylphenyl)methyl]guanidine
CID 57205416
N-[[5-[2-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide
CID 54210566
N-[4-[5-(aminomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-methylpropane-2-sulfonamide
CID 63689366
N-[[5-[2-[[N'-(cyclohexylmethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide
CID 10384861
N-[[5-[2-[[N'-[2-(2-methoxyethoxy)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide
CID 54534077
N-[[5-[2-[[N'-(naphthalen-1-ylmethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide
CID 54367460
N-[[5-[2-[[N'-[3-(furan-2-yl)propyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide
CID 10762802
4-[5-(aminomethyl)furan-2-yl]-2-[[methyl(propan-2-yl)sulfamoyl]amino]-1,3-thiazole
CID 61453559
N-[[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide;oxalic acid
CID 67808397
(2R)-N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-aminopropanamide;hydrochloride
CID 119274954

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(aminomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-(2,2-dimethylpropyl)guanidine;dihydrochloride?
The IUPAC name of 1-[4-[5-(aminomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-(2,2-dimethylpropyl)guanidine;dihydrochloride (CID 139729789) is 1-[4-[5-(aminomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-(2,2-dimethylpropyl)guanidine;dihydrochloride.
What is the SMILES notation for 1-[4-[5-(aminomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-(2,2-dimethylpropyl)guanidine;dihydrochloride?
The canonical SMILES for 1-[4-[5-(aminomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-(2,2-dimethylpropyl)guanidine;dihydrochloride is CC(C)(C)C/N=C(\N)Nc1nc(-c2ccc(CN)o2)cs1.Cl.Cl.
What is the InChIKey of 1-[4-[5-(aminomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-(2,2-dimethylpropyl)guanidine;dihydrochloride?
The InChIKey is OAOOPHORFYZTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5OS.2ClH/c1-14(2,3)8-17-12(16)19-13-18-10(7-21-13)11-5-4-9(6-15)20-11;;/h4-5,7H,6,8,15H2,1-3H3,(H3,16,17,18,19);2*1H.
What are the key properties of 1-[4-[5-(aminomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-(2,2-dimethylpropyl)guanidine;dihydrochloride?
1-[4-[5-(aminomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-(2,2-dimethylpropyl)guanidine;dihydrochloride has a molecular weight of 380.35 g/mol, XLogP of 3.48, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(aminomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-(2,2-dimethylpropyl)guanidine;dihydrochloride is sourced from PubChem (CID 139729789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).