N,N-dimethyl-1-[4-[2-[(4-morpholin-4-yl-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]methanamine

C15H24N6O2S3 — CID 173393909

IUPACN,N-dimethyl-1-[4-[2-[(4-morpholin-4-yl-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]methanamine
SMILESCN(C)Cc1nc(CSCC/N=c2\[nH][s+]([O-])nc2N2CCOCC2)cs1
InChIInChI=1S/C15H24N6O2S3/c1-20(2)9-13-17-12(11-25-13)10-24-8-3-16-14-15(19-26(22)18-14)21-4-6-23-7-5-21/h11H,3-10H2,1-2H3,(H,16,18)
InChIKeySMQWLUSBPYYRPM-UHFFFAOYSA-N
MW416.60 g/mol
LogP1.33
Rot. Bonds8

About N,N-dimethyl-1-[4-[2-[(4-morpholin-4-yl-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]methanamine

N,N-dimethyl-1-[4-[2-[(4-morpholin-4-yl-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]methanamine (PubChem CID 173393909) has the molecular formula C15H24N6O2S3 and a molecular weight of 416.60 g/mol. Its IUPAC name is N,N-dimethyl-1-[4-[2-[(4-morpholin-4-yl-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]methanamine.

Molecular Properties

Compound NameN,N-dimethyl-1-[4-[2-[(4-morpholin-4-yl-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]methanamine
PubChem CID173393909
Molecular FormulaC15H24N6O2S3
Molecular Weight416.60 g/mol
Exact Mass416.11
IUPAC NameN,N-dimethyl-1-[4-[2-[(4-morpholin-4-yl-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]methanamine
SMILESCN(C)Cc1nc(CSCC/N=c2\[nH][s+]([O-])nc2N2CCOCC2)cs1
InChIInChI=1S/C15H24N6O2S3/c1-20(2)9-13-17-12(11-25-13)10-24-8-3-16-14-15(19-26(22)18-14)21-4-6-23-7-5-21/h11H,3-10H2,1-2H3,(H,16,18)
InChIKeySMQWLUSBPYYRPM-UHFFFAOYSA-N
XLogP1.33
TPSA92.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.60
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[4-[2-[(4-morpholin-4-yl-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]methanamine?
The IUPAC name of N,N-dimethyl-1-[4-[2-[(4-morpholin-4-yl-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]methanamine (CID 173393909) is N,N-dimethyl-1-[4-[2-[(4-morpholin-4-yl-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]methanamine.
What is the SMILES notation for N,N-dimethyl-1-[4-[2-[(4-morpholin-4-yl-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]methanamine?
The canonical SMILES for N,N-dimethyl-1-[4-[2-[(4-morpholin-4-yl-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]methanamine is CN(C)Cc1nc(CSCC/N=c2\[nH][s+]([O-])nc2N2CCOCC2)cs1.
What is the InChIKey of N,N-dimethyl-1-[4-[2-[(4-morpholin-4-yl-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]methanamine?
The InChIKey is SMQWLUSBPYYRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N6O2S3/c1-20(2)9-13-17-12(11-25-13)10-24-8-3-16-14-15(19-26(22)18-14)21-4-6-23-7-5-21/h11H,3-10H2,1-2H3,(H,16,18).
What are the key properties of N,N-dimethyl-1-[4-[2-[(4-morpholin-4-yl-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]methanamine?
N,N-dimethyl-1-[4-[2-[(4-morpholin-4-yl-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]methanamine has a molecular weight of 416.60 g/mol, XLogP of 1.33, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[4-[2-[(4-morpholin-4-yl-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]methanamine is sourced from PubChem (CID 173393909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).