3-[methyl-(6-methylpyrimidin-4-yl)amino]benzenethiol;propane

C15H21N3S — CID 143158787

IUPAC3-[methyl-(6-methylpyrimidin-4-yl)amino]benzenethiol;propane
SMILESCCC.Cc1cc(N(C)c2cccc(S)c2)ncn1
InChIInChI=1S/C12H13N3S.C3H8/c1-9-6-12(14-8-13-9)15(2)10-4-3-5-11(16)7-10;1-3-2/h3-8,16H,1-2H3;3H2,1-2H3
InChIKeyCPKDSMXTTUULIC-UHFFFAOYSA-N
MW275.42 g/mol
LogP4.26
Rot. Bonds2

About 3-[methyl-(6-methylpyrimidin-4-yl)amino]benzenethiol;propane

3-[methyl-(6-methylpyrimidin-4-yl)amino]benzenethiol;propane (PubChem CID 143158787) has the molecular formula C15H21N3S and a molecular weight of 275.42 g/mol. Its IUPAC name is 3-[methyl-(6-methylpyrimidin-4-yl)amino]benzenethiol;propane.

Molecular Properties

Compound Name3-[methyl-(6-methylpyrimidin-4-yl)amino]benzenethiol;propane
PubChem CID143158787
Molecular FormulaC15H21N3S
Molecular Weight275.42 g/mol
Exact Mass275.15
IUPAC Name3-[methyl-(6-methylpyrimidin-4-yl)amino]benzenethiol;propane
SMILESCCC.Cc1cc(N(C)c2cccc(S)c2)ncn1
InChIInChI=1S/C12H13N3S.C3H8/c1-9-6-12(14-8-13-9)15(2)10-4-3-5-11(16)7-10;1-3-2/h3-8,16H,1-2H3;3H2,1-2H3
InChIKeyCPKDSMXTTUULIC-UHFFFAOYSA-N
XLogP4.26
TPSA29.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N,6-dimethyl-N-(3-methylphenyl)pyrimidin-4-amine;propane
CID 143158754
N,6-dimethyl-N-(3-methylphenyl)pyrimidin-4-amine
CID 143158755
4-N,4-N-diethyl-6-N-methyl-6-N-phenylpyrimidine-4,6-diamine
CID 112863464
3-[(6-ethylpyrimidin-4-yl)-methylamino]benzenecarboximidamide
CID 62970344
4-N-[3-(dimethylamino)phenyl]-4-N-methylpyrimidine-4,6-diamine
CID 174682956
N-[3-(aminomethyl)phenyl]-N-methyl-6-propoxypyrimidin-4-amine
CID 66334203
4-N-(3-methoxyphenyl)-4-N-methyl-6-N-propylpyrimidine-4,6-diamine
CID 80816541
N,6-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
CID 167102375
2-[ethyl-(6-methylpyrimidin-4-yl)amino]ethanol
CID 61225312
6-N-[4-(diethylamino)phenyl]-4-N-methyl-4-N-phenylpyrimidine-4,6-diamine
CID 112865025
6-(3-methoxy-N-methylanilino)pyrimidine-4-carbonitrile
CID 115142866
[6-(3-bromo-N-methylanilino)pyrimidin-4-yl]cyanamide
CID 115264590

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-(6-methylpyrimidin-4-yl)amino]benzenethiol;propane?
The IUPAC name of 3-[methyl-(6-methylpyrimidin-4-yl)amino]benzenethiol;propane (CID 143158787) is 3-[methyl-(6-methylpyrimidin-4-yl)amino]benzenethiol;propane.
What is the SMILES notation for 3-[methyl-(6-methylpyrimidin-4-yl)amino]benzenethiol;propane?
The canonical SMILES for 3-[methyl-(6-methylpyrimidin-4-yl)amino]benzenethiol;propane is CCC.Cc1cc(N(C)c2cccc(S)c2)ncn1.
What is the InChIKey of 3-[methyl-(6-methylpyrimidin-4-yl)amino]benzenethiol;propane?
The InChIKey is CPKDSMXTTUULIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3S.C3H8/c1-9-6-12(14-8-13-9)15(2)10-4-3-5-11(16)7-10;1-3-2/h3-8,16H,1-2H3;3H2,1-2H3.
What are the key properties of 3-[methyl-(6-methylpyrimidin-4-yl)amino]benzenethiol;propane?
3-[methyl-(6-methylpyrimidin-4-yl)amino]benzenethiol;propane has a molecular weight of 275.42 g/mol, XLogP of 4.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-(6-methylpyrimidin-4-yl)amino]benzenethiol;propane is sourced from PubChem (CID 143158787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).