methyl N'-methyl-N-[3-(2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]carbamimidothioate

C14H18N4S2 — CID 118753921

IUPACmethyl N'-methyl-N-[3-(2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]carbamimidothioate
SMILESC/N=C(/Nc1cccc(C2CN3CCSC3=N2)c1)SC
InChIInChI=1S/C14H18N4S2/c1-15-13(19-2)16-11-5-3-4-10(8-11)12-9-18-6-7-20-14(18)17-12/h3-5,8,12H,6-7,9H2,1-2H3,(H,15,16)
InChIKeyNTHWWYFAYLNOQK-UHFFFAOYSA-N
MW306.46 g/mol
LogP2.91
Rot. Bonds2

About methyl N'-methyl-N-[3-(2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]carbamimidothioate

methyl N'-methyl-N-[3-(2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]carbamimidothioate (PubChem CID 118753921) has the molecular formula C14H18N4S2 and a molecular weight of 306.46 g/mol. Its IUPAC name is methyl N'-methyl-N-[3-(2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-methyl-N-[3-(2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]carbamimidothioate
PubChem CID118753921
Molecular FormulaC14H18N4S2
Molecular Weight306.46 g/mol
Exact Mass306.10
IUPAC Namemethyl N'-methyl-N-[3-(2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]carbamimidothioate
SMILESC/N=C(/Nc1cccc(C2CN3CCSC3=N2)c1)SC
InChIInChI=1S/C14H18N4S2/c1-15-13(19-2)16-11-5-3-4-10(8-11)12-9-18-6-7-20-14(18)17-12/h3-5,8,12H,6-7,9H2,1-2H3,(H,15,16)
InChIKeyNTHWWYFAYLNOQK-UHFFFAOYSA-N
XLogP2.91
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.46
LogP ≤ 52.91
H-Bond Donors ≤ 51
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 methyl N'-methyl-N-[3-(2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]carbamimidothioate?
The IUPAC name of methyl N'-methyl-N-[3-(2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]carbamimidothioate (CID 118753921) is methyl N'-methyl-N-[3-(2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]carbamimidothioate.
What is the SMILES notation for methyl N'-methyl-N-[3-(2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]carbamimidothioate?
The canonical SMILES for methyl N'-methyl-N-[3-(2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]carbamimidothioate is C/N=C(/Nc1cccc(C2CN3CCSC3=N2)c1)SC.
What is the InChIKey of methyl N'-methyl-N-[3-(2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]carbamimidothioate?
The InChIKey is NTHWWYFAYLNOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4S2/c1-15-13(19-2)16-11-5-3-4-10(8-11)12-9-18-6-7-20-14(18)17-12/h3-5,8,12H,6-7,9H2,1-2H3,(H,15,16).
What are the key properties of methyl N'-methyl-N-[3-(2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]carbamimidothioate?
methyl N'-methyl-N-[3-(2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]carbamimidothioate has a molecular weight of 306.46 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-methyl-N-[3-(2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]carbamimidothioate is sourced from PubChem (CID 118753921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).