N,N-dimethyl-N'-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methanimidamide

C13H16N4S2 — CID 2747616

IUPACN,N-dimethyl-N'-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methanimidamide
SMILESCc1ccc(CSc2nnc(N=CN(C)C)s2)cc1
InChIInChI=1S/C13H16N4S2/c1-10-4-6-11(7-5-10)8-18-13-16-15-12(19-13)14-9-17(2)3/h4-7,9H,8H2,1-3H3
InChIKeyIGCULTCYDDMSLD-UHFFFAOYSA-N
MW292.43 g/mol
LogP3.36
Rot. Bonds5

About N,N-dimethyl-N'-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methanimidamide

N,N-dimethyl-N'-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methanimidamide (PubChem CID 2747616) has the molecular formula C13H16N4S2 and a molecular weight of 292.43 g/mol. Its IUPAC name is N,N-dimethyl-N'-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methanimidamide.

Molecular Properties

Compound NameN,N-dimethyl-N'-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methanimidamide
PubChem CID2747616
Molecular FormulaC13H16N4S2
Molecular Weight292.43 g/mol
Exact Mass292.08
IUPAC NameN,N-dimethyl-N'-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methanimidamide
SMILESCc1ccc(CSc2nnc(N=CN(C)C)s2)cc1
InChIInChI=1S/C13H16N4S2/c1-10-4-6-11(7-5-10)8-18-13-16-15-12(19-13)14-9-17(2)3/h4-7,9H,8H2,1-3H3
InChIKeyIGCULTCYDDMSLD-UHFFFAOYSA-N
XLogP3.36
TPSA41.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 53.36
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-N'-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methanimidamide?
The IUPAC name of N,N-dimethyl-N'-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methanimidamide (CID 2747616) is N,N-dimethyl-N'-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methanimidamide.
What is the SMILES notation for N,N-dimethyl-N'-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methanimidamide?
The canonical SMILES for N,N-dimethyl-N'-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methanimidamide is Cc1ccc(CSc2nnc(N=CN(C)C)s2)cc1.
What is the InChIKey of N,N-dimethyl-N'-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methanimidamide?
The InChIKey is IGCULTCYDDMSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4S2/c1-10-4-6-11(7-5-10)8-18-13-16-15-12(19-13)14-9-17(2)3/h4-7,9H,8H2,1-3H3.
What are the key properties of N,N-dimethyl-N'-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methanimidamide?
N,N-dimethyl-N'-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methanimidamide has a molecular weight of 292.43 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-N'-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methanimidamide is sourced from PubChem (CID 2747616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).