2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine

C15H17Cl2N5S — CID 122099364

IUPAC2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine
SMILESCC(N/C(N)=N/Cc1nnc(C2CC2)s1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H17Cl2N5S/c1-8(11-5-4-10(16)6-12(11)17)20-15(18)19-7-13-21-22-14(23-13)9-2-3-9/h4-6,8-9H,2-3,7H2,1H3,(H3,18,19,20)
InChIKeyYMCVGMUBVCUWAF-UHFFFAOYSA-N
MW370.31 g/mol
LogP3.89
Rot. Bonds5

About 2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine

2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine (PubChem CID 122099364) has the molecular formula C15H17Cl2N5S and a molecular weight of 370.31 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine
PubChem CID122099364
Molecular FormulaC15H17Cl2N5S
Molecular Weight370.31 g/mol
Exact Mass369.06
IUPAC Name2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine
SMILESCC(N/C(N)=N/Cc1nnc(C2CC2)s1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H17Cl2N5S/c1-8(11-5-4-10(16)6-12(11)17)20-15(18)19-7-13-21-22-14(23-13)9-2-3-9/h4-6,8-9H,2-3,7H2,1H3,(H3,18,19,20)
InChIKeyYMCVGMUBVCUWAF-UHFFFAOYSA-N
XLogP3.89
TPSA76.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.31
LogP ≤ 53.89
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

1-[1-(2,4-dichlorophenyl)ethyl]-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111822136
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111817516
1-[1-(2,4-dichlorophenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111026517
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111081499
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111100780
1-[1-(2,4-dichlorophenyl)ethyl]-2-(furan-2-ylmethyl)guanidine
CID 111022400
1-[1-(2,4-dichlorophenyl)ethyl]-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111023048
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
CID 111814197
2-[3-(cyclopropylmethoxy)propyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine;hydroiodide
CID 111035285
1-[1-(2,4-dichlorophenyl)ethyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111072699
1-[1-(2,4-dichlorophenyl)ethyl]-2-[[2-[(dimethylamino)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111034522
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(2,6-dimethylpyrimidin-4-yl)methyl]guanidine;hydroiodide
CID 120913701

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine?
The IUPAC name of 2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine (CID 122099364) is 2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine.
What is the SMILES notation for 2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine?
The canonical SMILES for 2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine is CC(N/C(N)=N/Cc1nnc(C2CC2)s1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine?
The InChIKey is YMCVGMUBVCUWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2N5S/c1-8(11-5-4-10(16)6-12(11)17)20-15(18)19-7-13-21-22-14(23-13)9-2-3-9/h4-6,8-9H,2-3,7H2,1H3,(H3,18,19,20).
What are the key properties of 2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine?
2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine has a molecular weight of 370.31 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine is sourced from PubChem (CID 122099364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).