[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl N,N'-dimethylcarbamimidothioate

C15H20N4OS2 — CID 8866244

IUPAC[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl N,N'-dimethylcarbamimidothioate
SMILESC/N=C(\NC)SCc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3
InChIInChI=1S/C15H20N4OS2/c1-8-4-5-9-10(6-8)22-14-12(9)13(20)18-11(19-14)7-21-15(16-2)17-3/h8H,4-7H2,1-3H3,(H,16,17)(H,18,19,20)/t8-/m1/s1
InChIKeyULMPTFMXUKZVLW-MRVPVSSYSA-N
MW336.49 g/mol
LogP2.55
Rot. Bonds2

About [(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl N,N'-dimethylcarbamimidothioate

[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl N,N'-dimethylcarbamimidothioate (PubChem CID 8866244) has the molecular formula C15H20N4OS2 and a molecular weight of 336.49 g/mol. Its IUPAC name is [(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl N,N'-dimethylcarbamimidothioate.

Molecular Properties

Compound Name[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl N,N'-dimethylcarbamimidothioate
PubChem CID8866244
Molecular FormulaC15H20N4OS2
Molecular Weight336.49 g/mol
Exact Mass336.11
IUPAC Name[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl N,N'-dimethylcarbamimidothioate
SMILESC/N=C(\NC)SCc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3
InChIInChI=1S/C15H20N4OS2/c1-8-4-5-9-10(6-8)22-14-12(9)13(20)18-11(19-14)7-21-15(16-2)17-3/h8H,4-7H2,1-3H3,(H,16,17)(H,18,19,20)/t8-/m1/s1
InChIKeyULMPTFMXUKZVLW-MRVPVSSYSA-N
XLogP2.55
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.49
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl N,N'-dimethylcarbamimidothioate with MolForge

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Related Compounds

(7S)-7-methyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2390151
7-methyl-2-(sulfanylmethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 24688636
(7S)-2-(chloromethyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2392383
2-(hydrazinylmethyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 171364479
2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N-propan-2-ylacetamide
CID 8928879
N-cyclopentyl-2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]acetamide
CID 8928867
(7S)-7-methyl-2-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8928866
(7R)-7-methyl-2-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8928865
(7S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2390483
(7R)-7-methyl-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2460160
(7S)-2-[(4-fluorophenyl)methylsulfanylmethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8928911
N-(3-methylbutyl)-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]acetamide
CID 8928893

Frequently Asked Questions

What is the IUPAC name of [(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl N,N'-dimethylcarbamimidothioate?
The IUPAC name of [(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl N,N'-dimethylcarbamimidothioate (CID 8866244) is [(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl N,N'-dimethylcarbamimidothioate.
What is the SMILES notation for [(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl N,N'-dimethylcarbamimidothioate?
The canonical SMILES for [(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl N,N'-dimethylcarbamimidothioate is C/N=C(\NC)SCc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3.
What is the InChIKey of [(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl N,N'-dimethylcarbamimidothioate?
The InChIKey is ULMPTFMXUKZVLW-MRVPVSSYSA-N. The full InChI is InChI=1S/C15H20N4OS2/c1-8-4-5-9-10(6-8)22-14-12(9)13(20)18-11(19-14)7-21-15(16-2)17-3/h8H,4-7H2,1-3H3,(H,16,17)(H,18,19,20)/t8-/m1/s1.
What are the key properties of [(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl N,N'-dimethylcarbamimidothioate?
[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl N,N'-dimethylcarbamimidothioate has a molecular weight of 336.49 g/mol, XLogP of 2.55, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl N,N'-dimethylcarbamimidothioate is sourced from PubChem (CID 8866244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).