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

C15H15N5S2 — CID 2799534

IUPACN,N-dimethyl-N'-[5-(2-methylquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]methanimidamide
SMILESCc1cc(Sc2nnc(N=CN(C)C)s2)c2ccccc2n1
InChIInChI=1S/C15H15N5S2/c1-10-8-13(11-6-4-5-7-12(11)17-10)21-15-19-18-14(22-15)16-9-20(2)3/h4-9H,1-3H3
InChIKeyTUKHBNWSNXWSSM-UHFFFAOYSA-N
MW329.45 g/mol
LogP3.77
Rot. Bonds4

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

N,N-dimethyl-N'-[5-(2-methylquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]methanimidamide (PubChem CID 2799534) has the molecular formula C15H15N5S2 and a molecular weight of 329.45 g/mol. Its IUPAC name is N,N-dimethyl-N'-[5-(2-methylquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]methanimidamide.

Molecular Properties

Compound NameN,N-dimethyl-N'-[5-(2-methylquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]methanimidamide
PubChem CID2799534
Molecular FormulaC15H15N5S2
Molecular Weight329.45 g/mol
Exact Mass329.08
IUPAC NameN,N-dimethyl-N'-[5-(2-methylquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]methanimidamide
SMILESCc1cc(Sc2nnc(N=CN(C)C)s2)c2ccccc2n1
InChIInChI=1S/C15H15N5S2/c1-10-8-13(11-6-4-5-7-12(11)17-10)21-15-19-18-14(22-15)16-9-20(2)3/h4-9H,1-3H3
InChIKeyTUKHBNWSNXWSSM-UHFFFAOYSA-N
XLogP3.77
TPSA54.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(2-methylquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]methanimidamide?
The IUPAC name of N,N-dimethyl-N'-[5-(2-methylquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]methanimidamide (CID 2799534) is N,N-dimethyl-N'-[5-(2-methylquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]methanimidamide.
What is the SMILES notation for N,N-dimethyl-N'-[5-(2-methylquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]methanimidamide?
The canonical SMILES for N,N-dimethyl-N'-[5-(2-methylquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]methanimidamide is Cc1cc(Sc2nnc(N=CN(C)C)s2)c2ccccc2n1.
What is the InChIKey of N,N-dimethyl-N'-[5-(2-methylquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]methanimidamide?
The InChIKey is TUKHBNWSNXWSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5S2/c1-10-8-13(11-6-4-5-7-12(11)17-10)21-15-19-18-14(22-15)16-9-20(2)3/h4-9H,1-3H3.
What are the key properties of N,N-dimethyl-N'-[5-(2-methylquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]methanimidamide?
N,N-dimethyl-N'-[5-(2-methylquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]methanimidamide has a molecular weight of 329.45 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-N'-[5-(2-methylquinolin-4-yl)sulfanyl-1,3,4-thiadiazol-2-yl]methanimidamide is sourced from PubChem (CID 2799534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).