1-butyl-2-methyl-3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine

C15H21N5S — CID 14140409

IUPAC1-butyl-2-methyl-3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine
SMILESCCCCN/C(=N\C)Nc1nnc(-c2ccccc2C)s1
InChIInChI=1S/C15H21N5S/c1-4-5-10-17-14(16-3)18-15-20-19-13(21-15)12-9-7-6-8-11(12)2/h6-9H,4-5,10H2,1-3H3,(H2,16,17,18,20)
InChIKeyUPHQYULUQNSBHL-UHFFFAOYSA-N
MW303.44 g/mol
LogP3.30
Rot. Bonds5

About 1-butyl-2-methyl-3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine

1-butyl-2-methyl-3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine (PubChem CID 14140409) has the molecular formula C15H21N5S and a molecular weight of 303.44 g/mol. Its IUPAC name is 1-butyl-2-methyl-3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine.

Molecular Properties

Compound Name1-butyl-2-methyl-3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine
PubChem CID14140409
Molecular FormulaC15H21N5S
Molecular Weight303.44 g/mol
Exact Mass303.15
IUPAC Name1-butyl-2-methyl-3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine
SMILESCCCCN/C(=N\C)Nc1nnc(-c2ccccc2C)s1
InChIInChI=1S/C15H21N5S/c1-4-5-10-17-14(16-3)18-15-20-19-13(21-15)12-9-7-6-8-11(12)2/h6-9H,4-5,10H2,1-3H3,(H2,16,17,18,20)
InChIKeyUPHQYULUQNSBHL-UHFFFAOYSA-N
XLogP3.30
TPSA62.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.44
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

N-ethyl-5-(2-methylphenyl)-1,3,4-thiadiazol-2-amine
CID 25220460
2-(2-ethoxyethyl)-1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine
CID 14140427
2,5-bis(2-methylphenyl)-1,3,4-thiadiazole
CID 139674338
N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 1451463
1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(2-phenylethyl)guanidine;hydrochloride
CID 45263056
5-(2-methylphenyl)-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 18524386
1-butyl-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine
CID 111502965
2-cyclobutyl-1-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine;hydrochloride
CID 45263045
methyl 2-[(2R)-1-[[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate
CID 7163812
(2R)-2-bromo-3-methyl-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 7090631
4-fluoro-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3656618
methyl 2-[(2S)-1-[[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylacetate
CID 7163764

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-methyl-3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine?
The IUPAC name of 1-butyl-2-methyl-3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine (CID 14140409) is 1-butyl-2-methyl-3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine.
What is the SMILES notation for 1-butyl-2-methyl-3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine?
The canonical SMILES for 1-butyl-2-methyl-3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine is CCCCN/C(=N\C)Nc1nnc(-c2ccccc2C)s1.
What is the InChIKey of 1-butyl-2-methyl-3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine?
The InChIKey is UPHQYULUQNSBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5S/c1-4-5-10-17-14(16-3)18-15-20-19-13(21-15)12-9-7-6-8-11(12)2/h6-9H,4-5,10H2,1-3H3,(H2,16,17,18,20).
What are the key properties of 1-butyl-2-methyl-3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine?
1-butyl-2-methyl-3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine has a molecular weight of 303.44 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-methyl-3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]guanidine is sourced from PubChem (CID 14140409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).