(4-amino-6-chloro-5-methylpyrimidin-2-yl)methanethiol

C6H8ClN3S — CID 122575657

IUPAC(4-amino-6-chloro-5-methylpyrimidin-2-yl)methanethiol
SMILESCc1c(N)nc(CS)nc1Cl
InChIInChI=1S/C6H8ClN3S/c1-3-5(7)9-4(2-11)10-6(3)8/h11H,2H2,1H3,(H2,8,9,10)
InChIKeyFUMBLEAJRIIXPD-UHFFFAOYSA-N
MW189.67 g/mol
LogP1.45
Rot. Bonds1

About (4-amino-6-chloro-5-methylpyrimidin-2-yl)methanethiol

(4-amino-6-chloro-5-methylpyrimidin-2-yl)methanethiol (PubChem CID 122575657) has the molecular formula C6H8ClN3S and a molecular weight of 189.67 g/mol. Its IUPAC name is (4-amino-6-chloro-5-methylpyrimidin-2-yl)methanethiol.

Molecular Properties

Compound Name(4-amino-6-chloro-5-methylpyrimidin-2-yl)methanethiol
PubChem CID122575657
Molecular FormulaC6H8ClN3S
Molecular Weight189.67 g/mol
Exact Mass189.01
IUPAC Name(4-amino-6-chloro-5-methylpyrimidin-2-yl)methanethiol
SMILESCc1c(N)nc(CS)nc1Cl
InChIInChI=1S/C6H8ClN3S/c1-3-5(7)9-4(2-11)10-6(3)8/h11H,2H2,1H3,(H2,8,9,10)
InChIKeyFUMBLEAJRIIXPD-UHFFFAOYSA-N
XLogP1.45
TPSA51.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.67
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4,6-dichloro-5-methylpyrimidin-2-yl)methanethiol
CID 122575658
6-tert-butylsulfanyl-2-ethyl-5-methylpyrimidin-4-amine
CID 80989878
1-(4,6-dichloro-5-methylpyrimidin-2-yl)-N,N-dimethylmethanamine
CID 79077879
6-(2,5-dichlorophenyl)sulfanyl-5-methyl-2-propylpyrimidin-4-amine
CID 80989994
4,6-dichloro-2-(methoxymethyl)-5-methylpyrimidine
CID 63612316
4-chloro-2-ethyl-5,6-dimethylpyrimidine
CID 21039945
4,6-dichloro-2-(2,2-dimethylpropyl)-5-methylpyrimidine
CID 63892135
4-amino-6-chloro-2-methylpyrimidine-5-thiol
CID 22244049
2-(6-chloro-5-methyl-2-propylpyrimidin-4-yl)sulfanylpyrimidine-4,6-diamine
CID 80978525
6-[(3,5-dimethylphenyl)methylsulfanyl]-2-ethyl-5-methylpyrimidin-4-amine
CID 80995681
5-methyl-6-(3-methylbutylsulfanyl)-2-propylpyrimidin-4-amine
CID 107766053
2-(6-chloro-5-methyl-2-propylpyrimidin-4-yl)sulfanyl-4,5,6-trimethylpyrimidine
CID 80970894

Frequently Asked Questions

What is the IUPAC name of (4-amino-6-chloro-5-methylpyrimidin-2-yl)methanethiol?
The IUPAC name of (4-amino-6-chloro-5-methylpyrimidin-2-yl)methanethiol (CID 122575657) is (4-amino-6-chloro-5-methylpyrimidin-2-yl)methanethiol.
What is the SMILES notation for (4-amino-6-chloro-5-methylpyrimidin-2-yl)methanethiol?
The canonical SMILES for (4-amino-6-chloro-5-methylpyrimidin-2-yl)methanethiol is Cc1c(N)nc(CS)nc1Cl.
What is the InChIKey of (4-amino-6-chloro-5-methylpyrimidin-2-yl)methanethiol?
The InChIKey is FUMBLEAJRIIXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClN3S/c1-3-5(7)9-4(2-11)10-6(3)8/h11H,2H2,1H3,(H2,8,9,10).
What are the key properties of (4-amino-6-chloro-5-methylpyrimidin-2-yl)methanethiol?
(4-amino-6-chloro-5-methylpyrimidin-2-yl)methanethiol has a molecular weight of 189.67 g/mol, XLogP of 1.45, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-6-chloro-5-methylpyrimidin-2-yl)methanethiol is sourced from PubChem (CID 122575657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).