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

C12H13N5OS — CID 136973196

IUPAC3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]benzenecarbothioamide
SMILESCN(c1cccc(C(N)=S)c1)c1nc[nH]c(=O)c1N
InChIInChI=1S/C12H13N5OS/c1-17(11-9(13)12(18)16-6-15-11)8-4-2-3-7(5-8)10(14)19/h2-6H,13H2,1H3,(H2,14,19)(H,15,16,18)
InChIKeySYTJIPIDGAGPRY-UHFFFAOYSA-N
MW275.34 g/mol
LogP0.75
Rot. Bonds3

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

3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]benzenecarbothioamide (PubChem CID 136973196) has the molecular formula C12H13N5OS and a molecular weight of 275.34 g/mol. Its IUPAC name is 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]benzenecarbothioamide
PubChem CID136973196
Molecular FormulaC12H13N5OS
Molecular Weight275.34 g/mol
Exact Mass275.08
IUPAC Name3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]benzenecarbothioamide
SMILESCN(c1cccc(C(N)=S)c1)c1nc[nH]c(=O)c1N
InChIInChI=1S/C12H13N5OS/c1-17(11-9(13)12(18)16-6-15-11)8-4-2-3-7(5-8)10(14)19/h2-6H,13H2,1H3,(H2,14,19)(H,15,16,18)
InChIKeySYTJIPIDGAGPRY-UHFFFAOYSA-N
XLogP0.75
TPSA101.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]benzenecarbothioamide
CID 136973199
3-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-methylamino]methyl]benzenecarbothioamide
CID 136973178
3-[(3-chloro-2-pyridinyl)-methylamino]benzenecarbothioamide
CID 55141186
3-[(5-chloropyrimidin-4-yl)-methylamino]benzenecarbothioamide
CID 105368968
3-[(5-chloro-2-methoxypyrimidin-4-yl)-methylamino]benzenecarbothioamide
CID 80758712
methyl N-(3-carbamothioylphenyl)-N-methylcarbamate
CID 62969639
3-[(5-chloro-2-pyridinyl)-methylamino]benzenecarbothioamide
CID 55140989
3-[(5-fluoro-2-pyridinyl)-methylamino]benzenecarbothioamide
CID 55141377
5-amino-4-[2-methoxyethyl(methyl)amino]-1H-pyrimidin-6-one
CID 137009396
5-amino-4-[N-(3-aminopropyl)-3-methoxyanilino]-1H-pyrimidin-6-one
CID 136972523
N-(3-carbamothioylphenyl)-N-methylbenzamide
CID 62969755
3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]benzenecarbothioamide
CID 62971749

Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]benzenecarbothioamide?
The IUPAC name of 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]benzenecarbothioamide (CID 136973196) is 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]benzenecarbothioamide.
What is the SMILES notation for 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]benzenecarbothioamide?
The canonical SMILES for 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]benzenecarbothioamide is CN(c1cccc(C(N)=S)c1)c1nc[nH]c(=O)c1N.
What is the InChIKey of 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]benzenecarbothioamide?
The InChIKey is SYTJIPIDGAGPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5OS/c1-17(11-9(13)12(18)16-6-15-11)8-4-2-3-7(5-8)10(14)19/h2-6H,13H2,1H3,(H2,14,19)(H,15,16,18).
What are the key properties of 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]benzenecarbothioamide?
3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]benzenecarbothioamide has a molecular weight of 275.34 g/mol, XLogP of 0.75, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]benzenecarbothioamide is sourced from PubChem (CID 136973196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).