3-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-methylamino]methyl]benzenecarbothioamide

C14H16N4O2S — CID 136973178

IUPAC3-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-methylamino]methyl]benzenecarbothioamide
SMILESCOc1c(N(C)Cc2cccc(C(N)=S)c2)nc[nH]c1=O
InChIInChI=1S/C14H16N4O2S/c1-18(13-11(20-2)14(19)17-8-16-13)7-9-4-3-5-10(6-9)12(15)21/h3-6,8H,7H2,1-2H3,(H2,15,21)(H,16,17,19)
InChIKeyXFBAYGNXFPPSHP-UHFFFAOYSA-N
MW304.38 g/mol
LogP1.05
Rot. Bonds5

About 3-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-methylamino]methyl]benzenecarbothioamide

3-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-methylamino]methyl]benzenecarbothioamide (PubChem CID 136973178) has the molecular formula C14H16N4O2S and a molecular weight of 304.38 g/mol. Its IUPAC name is 3-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-methylamino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-methylamino]methyl]benzenecarbothioamide
PubChem CID136973178
Molecular FormulaC14H16N4O2S
Molecular Weight304.38 g/mol
Exact Mass304.10
IUPAC Name3-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-methylamino]methyl]benzenecarbothioamide
SMILESCOc1c(N(C)Cc2cccc(C(N)=S)c2)nc[nH]c1=O
InChIInChI=1S/C14H16N4O2S/c1-18(13-11(20-2)14(19)17-8-16-13)7-9-4-3-5-10(6-9)12(15)21/h3-6,8H,7H2,1-2H3,(H2,15,21)(H,16,17,19)
InChIKeyXFBAYGNXFPPSHP-UHFFFAOYSA-N
XLogP1.05
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]benzenecarbothioamide
CID 136973196
3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]benzenecarbothioamide
CID 136973199
3-[[(3-fluoro-2-pyridinyl)-methylamino]methyl]benzenecarbothioamide
CID 62967600
methyl N-[(3-carbamothioylphenyl)methyl]-N-methylcarbamate
CID 62967038
3-[(N-methylanilino)methyl]benzenecarbothioamide
CID 24698703
4-[2-aminopropyl(methyl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 137008367
3-(N-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)anilino)propanethioamide
CID 136973109
4-[2,2-difluoroethyl(methyl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 137009953
4-[3-aminobutyl(methyl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 137008782
3-[[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]methyl]benzenecarbothioamide
CID 64830250
3-[[methyl-(2-methylpyrimidin-4-yl)amino]methyl]benzenecarbothioamide
CID 62967915
3-[[(6-chloropyridazin-3-yl)-methylamino]methyl]benzenecarbothioamide
CID 55140777

Frequently Asked Questions

What is the IUPAC name of 3-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-methylamino]methyl]benzenecarbothioamide?
The IUPAC name of 3-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-methylamino]methyl]benzenecarbothioamide (CID 136973178) is 3-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-methylamino]methyl]benzenecarbothioamide.
What is the SMILES notation for 3-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-methylamino]methyl]benzenecarbothioamide?
The canonical SMILES for 3-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-methylamino]methyl]benzenecarbothioamide is COc1c(N(C)Cc2cccc(C(N)=S)c2)nc[nH]c1=O.
What is the InChIKey of 3-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-methylamino]methyl]benzenecarbothioamide?
The InChIKey is XFBAYGNXFPPSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S/c1-18(13-11(20-2)14(19)17-8-16-13)7-9-4-3-5-10(6-9)12(15)21/h3-6,8H,7H2,1-2H3,(H2,15,21)(H,16,17,19).
What are the key properties of 3-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-methylamino]methyl]benzenecarbothioamide?
3-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-methylamino]methyl]benzenecarbothioamide has a molecular weight of 304.38 g/mol, XLogP of 1.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-methylamino]methyl]benzenecarbothioamide is sourced from PubChem (CID 136973178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).