(6-amino-2-methylsulfanylpyrimidin-4-yl)-methylcyanamide

C7H9N5S — CID 13407236

IUPAC(6-amino-2-methylsulfanylpyrimidin-4-yl)-methylcyanamide
SMILESCSc1nc(N)cc(N(C)C#N)n1
InChIInChI=1S/C7H9N5S/c1-12(4-8)6-3-5(9)10-7(11-6)13-2/h3H,1-2H3,(H2,9,10,11)
InChIKeyMQVGCZZBMOWBIB-UHFFFAOYSA-N
MW195.25 g/mol
LogP0.70
Rot. Bonds2

About (6-amino-2-methylsulfanylpyrimidin-4-yl)-methylcyanamide

(6-amino-2-methylsulfanylpyrimidin-4-yl)-methylcyanamide (PubChem CID 13407236) has the molecular formula C7H9N5S and a molecular weight of 195.25 g/mol. Its IUPAC name is (6-amino-2-methylsulfanylpyrimidin-4-yl)-methylcyanamide.

Molecular Properties

Compound Name(6-amino-2-methylsulfanylpyrimidin-4-yl)-methylcyanamide
PubChem CID13407236
Molecular FormulaC7H9N5S
Molecular Weight195.25 g/mol
Exact Mass195.06
IUPAC Name(6-amino-2-methylsulfanylpyrimidin-4-yl)-methylcyanamide
SMILESCSc1nc(N)cc(N(C)C#N)n1
InChIInChI=1S/C7H9N5S/c1-12(4-8)6-3-5(9)10-7(11-6)13-2/h3H,1-2H3,(H2,9,10,11)
InChIKeyMQVGCZZBMOWBIB-UHFFFAOYSA-N
XLogP0.70
TPSA78.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.25
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

2,4,6-Triaminopyrimidine
CID 13863
4-Amino-6-chloro-2-methylthiopyrimidine
CID 70496
6-Methylthio-pyrimidine-2,4-diamine
CID 235893
2-Methylthiopyrimidine-4,6-diamine
CID 70497
2-(Methylthio)pyrimidin-4-amine
CID 259225
4-N,4-N,6-N-trimethylpyrimidine-2,4,6-triamine
CID 79006691
6-chloro-N-methyl-2-(methylsulfanyl)-4-pyrimidinamine
CID 1488171
N4,N4-dimethylpyrimidine-2,4,6-triamine
CID 23423800
2-(2-Piperidin-1-yl-ethylsulfanyl)-pyrimidine-4,6-diamine
CID 649133
6-chloro-N-ethyl-2-(methylsulfanyl)-4-pyrimidinamine
CID 1484542
[(4,6-Diamino-2-pyrimidinyl)sulfanyl]acetonitrile
CID 3167959
N4,N4-dimethyl-2-(methylthio)pyrimidine-4,6-diamine
CID 816994

Frequently Asked Questions

What is the IUPAC name of (6-amino-2-methylsulfanylpyrimidin-4-yl)-methylcyanamide?
The IUPAC name of (6-amino-2-methylsulfanylpyrimidin-4-yl)-methylcyanamide (CID 13407236) is (6-amino-2-methylsulfanylpyrimidin-4-yl)-methylcyanamide.
What is the SMILES notation for (6-amino-2-methylsulfanylpyrimidin-4-yl)-methylcyanamide?
The canonical SMILES for (6-amino-2-methylsulfanylpyrimidin-4-yl)-methylcyanamide is CSc1nc(N)cc(N(C)C#N)n1.
What is the InChIKey of (6-amino-2-methylsulfanylpyrimidin-4-yl)-methylcyanamide?
The InChIKey is MQVGCZZBMOWBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N5S/c1-12(4-8)6-3-5(9)10-7(11-6)13-2/h3H,1-2H3,(H2,9,10,11).
What are the key properties of (6-amino-2-methylsulfanylpyrimidin-4-yl)-methylcyanamide?
(6-amino-2-methylsulfanylpyrimidin-4-yl)-methylcyanamide has a molecular weight of 195.25 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-amino-2-methylsulfanylpyrimidin-4-yl)-methylcyanamide is sourced from PubChem (CID 13407236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).