S-pyrimidin-2-yl 3,4,5-trimethoxybenzenecarbothioate

C14H14N2O4S — CID 4749807

IUPACS-pyrimidin-2-yl 3,4,5-trimethoxybenzenecarbothioate
SMILESCOc1cc(C(=O)Sc2ncccn2)cc(OC)c1OC
InChIInChI=1S/C14H14N2O4S/c1-18-10-7-9(8-11(19-2)12(10)20-3)13(17)21-14-15-5-4-6-16-14/h4-8H,1-3H3
InChIKeyOBGRSJFZRIAAAP-UHFFFAOYSA-N
MW306.34 g/mol
LogP2.43
Rot. Bonds5

About S-pyrimidin-2-yl 3,4,5-trimethoxybenzenecarbothioate

S-pyrimidin-2-yl 3,4,5-trimethoxybenzenecarbothioate (PubChem CID 4749807) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is S-pyrimidin-2-yl 3,4,5-trimethoxybenzenecarbothioate.

Molecular Properties

Compound NameS-pyrimidin-2-yl 3,4,5-trimethoxybenzenecarbothioate
PubChem CID4749807
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC NameS-pyrimidin-2-yl 3,4,5-trimethoxybenzenecarbothioate
SMILESCOc1cc(C(=O)Sc2ncccn2)cc(OC)c1OC
InChIInChI=1S/C14H14N2O4S/c1-18-10-7-9(8-11(19-2)12(10)20-3)13(17)21-14-15-5-4-6-16-14/h4-8H,1-3H3
InChIKeyOBGRSJFZRIAAAP-UHFFFAOYSA-N
XLogP2.43
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

S-(4-methylphenyl) 3,4,5-trimethoxybenzenecarbothioate
CID 2132141
2-pyrimidin-2-ylsulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide
CID 2592805
(3,4,5-trimethoxybenzoyl)sulfonyl-(3,4,5-trimethoxyphenyl)methanone
CID 88824717
3-(3,4,5-trimethoxybenzoyl)pyridine-2-carboxylic acid
CID 139864316
S-(4-phenylpyrimidin-2-yl) 3,5-dimethoxybenzenecarbothioate
CID 4570711
N-(2-chloro-3-pyridinyl)-3,4,5-trimethoxybenzamide
CID 3984738
2-[1-(3,4,5-trimethoxyphenyl)ethenyl]pyridine
CID 71697961
2-(3,4,5-trimethoxyphenyl)prop-2-enoyl chloride
CID 175261663
[3,5-bis[(3,4,5-trimethoxybenzoyl)oxy]phenyl] 3,4,5-trimethoxybenzoate
CID 67989294
3,4,5-trimethoxy-N-sulfanylbenzamide
CID 59695341
sodium;molecular hydrogen;3,4,5-trimethoxybenzoate
CID 145079800
isoquinolin-1-yl-(3,4,5-trimethoxyphenyl)methanone
CID 102334723

Frequently Asked Questions

What is the IUPAC name of S-pyrimidin-2-yl 3,4,5-trimethoxybenzenecarbothioate?
The IUPAC name of S-pyrimidin-2-yl 3,4,5-trimethoxybenzenecarbothioate (CID 4749807) is S-pyrimidin-2-yl 3,4,5-trimethoxybenzenecarbothioate.
What is the SMILES notation for S-pyrimidin-2-yl 3,4,5-trimethoxybenzenecarbothioate?
The canonical SMILES for S-pyrimidin-2-yl 3,4,5-trimethoxybenzenecarbothioate is COc1cc(C(=O)Sc2ncccn2)cc(OC)c1OC.
What is the InChIKey of S-pyrimidin-2-yl 3,4,5-trimethoxybenzenecarbothioate?
The InChIKey is OBGRSJFZRIAAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c1-18-10-7-9(8-11(19-2)12(10)20-3)13(17)21-14-15-5-4-6-16-14/h4-8H,1-3H3.
What are the key properties of S-pyrimidin-2-yl 3,4,5-trimethoxybenzenecarbothioate?
S-pyrimidin-2-yl 3,4,5-trimethoxybenzenecarbothioate has a molecular weight of 306.34 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-pyrimidin-2-yl 3,4,5-trimethoxybenzenecarbothioate is sourced from PubChem (CID 4749807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).