1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-propan-2-ylguanidine;hydrochloride

C13H18ClN5S — CID 45263038

IUPAC1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-propan-2-ylguanidine;hydrochloride
SMILESCc1ccccc1-c1nnc(N/C(N)=N/C(C)C)s1.Cl
InChIInChI=1S/C13H17N5S.ClH/c1-8(2)15-12(14)16-13-18-17-11(19-13)10-7-5-4-6-9(10)3;/h4-8H,1-3H3,(H3,14,15,16,18);1H
InChIKeyPKTHHOKETFFBGA-UHFFFAOYSA-N
MW311.84 g/mol
LogP3.07
Rot. Bonds3

About 1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-propan-2-ylguanidine;hydrochloride

1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-propan-2-ylguanidine;hydrochloride (PubChem CID 45263038) has the molecular formula C13H18ClN5S and a molecular weight of 311.84 g/mol. Its IUPAC name is 1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-propan-2-ylguanidine;hydrochloride.

Molecular Properties

Compound Name1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-propan-2-ylguanidine;hydrochloride
PubChem CID45263038
Molecular FormulaC13H18ClN5S
Molecular Weight311.84 g/mol
Exact Mass311.10
IUPAC Name1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-propan-2-ylguanidine;hydrochloride
SMILESCc1ccccc1-c1nnc(N/C(N)=N/C(C)C)s1.Cl
InChIInChI=1S/C13H17N5S.ClH/c1-8(2)15-12(14)16-13-18-17-11(19-13)10-7-5-4-6-9(10)3;/h4-8H,1-3H3,(H3,14,15,16,18);1H
InChIKeyPKTHHOKETFFBGA-UHFFFAOYSA-N
XLogP3.07
TPSA76.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.84
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

CID 6491002
CID 6491002
CID 3050131
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CID 11971460
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CID 862405
CID 862405
CID 590958
CID 590958
CID 3050132
CID 3050132
CID 13684066
CID 13684066
CID 14140338
CID 14140338
CID 14278792
CID 14278792
CID 14278793
CID 14278793
CID 21284285
CID 21284285
CID 21326079
CID 21326079

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-propan-2-ylguanidine;hydrochloride?
The IUPAC name of 1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-propan-2-ylguanidine;hydrochloride (CID 45263038) is 1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-propan-2-ylguanidine;hydrochloride.
What is the SMILES notation for 1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-propan-2-ylguanidine;hydrochloride?
The canonical SMILES for 1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-propan-2-ylguanidine;hydrochloride is Cc1ccccc1-c1nnc(N/C(N)=N/C(C)C)s1.Cl.
What is the InChIKey of 1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-propan-2-ylguanidine;hydrochloride?
The InChIKey is PKTHHOKETFFBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5S.ClH/c1-8(2)15-12(14)16-13-18-17-11(19-13)10-7-5-4-6-9(10)3;/h4-8H,1-3H3,(H3,14,15,16,18);1H.
What are the key properties of 1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-propan-2-ylguanidine;hydrochloride?
1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-propan-2-ylguanidine;hydrochloride has a molecular weight of 311.84 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-propan-2-ylguanidine;hydrochloride is sourced from PubChem (CID 45263038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).