N,N-dimethyl-1-[5-[2-[(1-oxido-4-prop-2-ynylimino-1,2,5-thiadiazolidin-1-ium-3-ylidene)amino]ethylsulfanylmethyl]furan-2-yl]methanamine

C15H21N5O2S2 — CID 173416112

IUPACN,N-dimethyl-1-[5-[2-[(1-oxido-4-prop-2-ynylimino-1,2,5-thiadiazolidin-1-ium-3-ylidene)amino]ethylsulfanylmethyl]furan-2-yl]methanamine
SMILESC#CC/N=c1\[nH][s+]([O-])[nH]\c1=N/CCSCc1ccc(CN(C)C)o1
InChIInChI=1S/C15H21N5O2S2/c1-4-7-16-14-15(19-24(21)18-14)17-8-9-23-11-13-6-5-12(22-13)10-20(2)3/h1,5-6H,7-11H2,2-3H3,(H,16,18)(H,17,19)
InChIKeyXWJCVERLXKOBDN-UHFFFAOYSA-N
MW367.50 g/mol
LogP1.09
Rot. Bonds8

About N,N-dimethyl-1-[5-[2-[(1-oxido-4-prop-2-ynylimino-1,2,5-thiadiazolidin-1-ium-3-ylidene)amino]ethylsulfanylmethyl]furan-2-yl]methanamine

N,N-dimethyl-1-[5-[2-[(1-oxido-4-prop-2-ynylimino-1,2,5-thiadiazolidin-1-ium-3-ylidene)amino]ethylsulfanylmethyl]furan-2-yl]methanamine (PubChem CID 173416112) has the molecular formula C15H21N5O2S2 and a molecular weight of 367.50 g/mol. Its IUPAC name is N,N-dimethyl-1-[5-[2-[(1-oxido-4-prop-2-ynylimino-1,2,5-thiadiazolidin-1-ium-3-ylidene)amino]ethylsulfanylmethyl]furan-2-yl]methanamine.

Molecular Properties

Compound NameN,N-dimethyl-1-[5-[2-[(1-oxido-4-prop-2-ynylimino-1,2,5-thiadiazolidin-1-ium-3-ylidene)amino]ethylsulfanylmethyl]furan-2-yl]methanamine
PubChem CID173416112
Molecular FormulaC15H21N5O2S2
Molecular Weight367.50 g/mol
Exact Mass367.11
IUPAC NameN,N-dimethyl-1-[5-[2-[(1-oxido-4-prop-2-ynylimino-1,2,5-thiadiazolidin-1-ium-3-ylidene)amino]ethylsulfanylmethyl]furan-2-yl]methanamine
SMILESC#CC/N=c1\[nH][s+]([O-])[nH]\c1=N/CCSCc1ccc(CN(C)C)o1
InChIInChI=1S/C15H21N5O2S2/c1-4-7-16-14-15(19-24(21)18-14)17-8-9-23-11-13-6-5-12(22-13)10-20(2)3/h1,5-6H,7-11H2,2-3H3,(H,16,18)(H,17,19)
InChIKeyXWJCVERLXKOBDN-UHFFFAOYSA-N
XLogP1.09
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[5-[2-[(1-oxido-4-prop-2-ynylimino-1,2,5-thiadiazolidin-1-ium-3-ylidene)amino]ethylsulfanylmethyl]furan-2-yl]methanamine?
The IUPAC name of N,N-dimethyl-1-[5-[2-[(1-oxido-4-prop-2-ynylimino-1,2,5-thiadiazolidin-1-ium-3-ylidene)amino]ethylsulfanylmethyl]furan-2-yl]methanamine (CID 173416112) is N,N-dimethyl-1-[5-[2-[(1-oxido-4-prop-2-ynylimino-1,2,5-thiadiazolidin-1-ium-3-ylidene)amino]ethylsulfanylmethyl]furan-2-yl]methanamine.
What is the SMILES notation for N,N-dimethyl-1-[5-[2-[(1-oxido-4-prop-2-ynylimino-1,2,5-thiadiazolidin-1-ium-3-ylidene)amino]ethylsulfanylmethyl]furan-2-yl]methanamine?
The canonical SMILES for N,N-dimethyl-1-[5-[2-[(1-oxido-4-prop-2-ynylimino-1,2,5-thiadiazolidin-1-ium-3-ylidene)amino]ethylsulfanylmethyl]furan-2-yl]methanamine is C#CC/N=c1\[nH][s+]([O-])[nH]\c1=N/CCSCc1ccc(CN(C)C)o1.
What is the InChIKey of N,N-dimethyl-1-[5-[2-[(1-oxido-4-prop-2-ynylimino-1,2,5-thiadiazolidin-1-ium-3-ylidene)amino]ethylsulfanylmethyl]furan-2-yl]methanamine?
The InChIKey is XWJCVERLXKOBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O2S2/c1-4-7-16-14-15(19-24(21)18-14)17-8-9-23-11-13-6-5-12(22-13)10-20(2)3/h1,5-6H,7-11H2,2-3H3,(H,16,18)(H,17,19).
What are the key properties of N,N-dimethyl-1-[5-[2-[(1-oxido-4-prop-2-ynylimino-1,2,5-thiadiazolidin-1-ium-3-ylidene)amino]ethylsulfanylmethyl]furan-2-yl]methanamine?
N,N-dimethyl-1-[5-[2-[(1-oxido-4-prop-2-ynylimino-1,2,5-thiadiazolidin-1-ium-3-ylidene)amino]ethylsulfanylmethyl]furan-2-yl]methanamine has a molecular weight of 367.50 g/mol, XLogP of 1.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[5-[2-[(1-oxido-4-prop-2-ynylimino-1,2,5-thiadiazolidin-1-ium-3-ylidene)amino]ethylsulfanylmethyl]furan-2-yl]methanamine is sourced from PubChem (CID 173416112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).