2-[3-(dimethylamino)propyl]-1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride

C15H23ClN6S — CID 45263018

IUPAC2-[3-(dimethylamino)propyl]-1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride
SMILESCc1ccccc1-c1nnc(N/C(N)=N/CCCN(C)C)s1.Cl
InChIInChI=1S/C15H22N6S.ClH/c1-11-7-4-5-8-12(11)13-19-20-15(22-13)18-14(16)17-9-6-10-21(2)3;/h4-5,7-8H,6,9-10H2,1-3H3,(H3,16,17,18,20);1H
InChIKeyPFHBFYWZQUIFAL-UHFFFAOYSA-N
MW354.91 g/mol
LogP2.61
Rot. Bonds6

About 2-[3-(dimethylamino)propyl]-1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride

2-[3-(dimethylamino)propyl]-1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride (PubChem CID 45263018) has the molecular formula C15H23ClN6S and a molecular weight of 354.91 g/mol. Its IUPAC name is 2-[3-(dimethylamino)propyl]-1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride.

Molecular Properties

Compound Name2-[3-(dimethylamino)propyl]-1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride
PubChem CID45263018
Molecular FormulaC15H23ClN6S
Molecular Weight354.91 g/mol
Exact Mass354.14
IUPAC Name2-[3-(dimethylamino)propyl]-1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride
SMILESCc1ccccc1-c1nnc(N/C(N)=N/CCCN(C)C)s1.Cl
InChIInChI=1S/C15H22N6S.ClH/c1-11-7-4-5-8-12(11)13-19-20-15(22-13)18-14(16)17-9-6-10-21(2)3;/h4-5,7-8H,6,9-10H2,1-3H3,(H3,16,17,18,20);1H
InChIKeyPFHBFYWZQUIFAL-UHFFFAOYSA-N
XLogP2.61
TPSA79.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.91
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)propyl]-1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride?
The IUPAC name of 2-[3-(dimethylamino)propyl]-1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride (CID 45263018) is 2-[3-(dimethylamino)propyl]-1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride.
What is the SMILES notation for 2-[3-(dimethylamino)propyl]-1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride?
The canonical SMILES for 2-[3-(dimethylamino)propyl]-1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride is Cc1ccccc1-c1nnc(N/C(N)=N/CCCN(C)C)s1.Cl.
What is the InChIKey of 2-[3-(dimethylamino)propyl]-1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride?
The InChIKey is PFHBFYWZQUIFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6S.ClH/c1-11-7-4-5-8-12(11)13-19-20-15(22-13)18-14(16)17-9-6-10-21(2)3;/h4-5,7-8H,6,9-10H2,1-3H3,(H3,16,17,18,20);1H.
What are the key properties of 2-[3-(dimethylamino)propyl]-1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride?
2-[3-(dimethylamino)propyl]-1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride has a molecular weight of 354.91 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)propyl]-1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride is sourced from PubChem (CID 45263018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).