1-[(4,6-dimethylpyrimidin-2-yl)amino]-3-methylthiourea

C8H13N5S — CID 1257397

IUPAC1-[(4,6-dimethylpyrimidin-2-yl)amino]-3-methylthiourea
SMILESCNC(=S)NNc1nc(C)cc(C)n1
InChIInChI=1S/C8H13N5S/c1-5-4-6(2)11-7(10-5)12-13-8(14)9-3/h4H,1-3H3,(H2,9,13,14)(H,10,11,12)
InChIKeyMRADRRUYJLSJJU-UHFFFAOYSA-N
MW211.29 g/mol
LogP0.51
Rot. Bonds2

About 1-[(4,6-dimethylpyrimidin-2-yl)amino]-3-methylthiourea

1-[(4,6-dimethylpyrimidin-2-yl)amino]-3-methylthiourea (PubChem CID 1257397) has the molecular formula C8H13N5S and a molecular weight of 211.29 g/mol. Its IUPAC name is 1-[(4,6-dimethylpyrimidin-2-yl)amino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(4,6-dimethylpyrimidin-2-yl)amino]-3-methylthiourea
PubChem CID1257397
Molecular FormulaC8H13N5S
Molecular Weight211.29 g/mol
Exact Mass211.09
IUPAC Name1-[(4,6-dimethylpyrimidin-2-yl)amino]-3-methylthiourea
SMILESCNC(=S)NNc1nc(C)cc(C)n1
InChIInChI=1S/C8H13N5S/c1-5-4-6(2)11-7(10-5)12-13-8(14)9-3/h4H,1-3H3,(H2,9,13,14)(H,10,11,12)
InChIKeyMRADRRUYJLSJJU-UHFFFAOYSA-N
XLogP0.51
TPSA61.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,6-Dimethylpyrimidin-2-ylthiourea
CID 747500
2-Hydrazinyl-4,6-dimethylpyrimidine
CID 350535
2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-ethyl-4,5-dihydro-1H-imidazole-1-carbothioamide
CID 753519
1-Cyano-1-(4,6-dimethylpyrimidin-2-yl)-3,3-dimethylthiourea
CID 847357
N,4,6-Trimethyl-2-pyrimidinamine
CID 12223747
N-(cyclopentylideneamino)-4,6-dimethylpyrimidin-2-amine
CID 4124270
2-[(4,6-dimethyl-2-pyrimidinyl)amino]-N-methyl-4,5-dihydro-1H-imidazole-1-carbothioamide
CID 938883
N-(4,5-dihydro-1H-imidazol-2-yl)-4,6-dimethylpyrimidin-2-amine
CID 795372
2-(4,6-dimethyl-2-pyrimidinyl)-N,2-dimethylhydrazinecarbothioamide
CID 852683
2-(4,6-Dimethylpyrimidin-2-yl)-1-(4-methylpiperazin-1-yl)guanidine
CID 606306
Pyrimidine, 2-butylamino-4,6-dimethyl-
CID 12438062
4,6-Dimethyl-N-(prop-2-en-1-yl)pyrimidin-2-amine
CID 13386653

Frequently Asked Questions

What is the IUPAC name of 1-[(4,6-dimethylpyrimidin-2-yl)amino]-3-methylthiourea?
The IUPAC name of 1-[(4,6-dimethylpyrimidin-2-yl)amino]-3-methylthiourea (CID 1257397) is 1-[(4,6-dimethylpyrimidin-2-yl)amino]-3-methylthiourea.
What is the SMILES notation for 1-[(4,6-dimethylpyrimidin-2-yl)amino]-3-methylthiourea?
The canonical SMILES for 1-[(4,6-dimethylpyrimidin-2-yl)amino]-3-methylthiourea is CNC(=S)NNc1nc(C)cc(C)n1.
What is the InChIKey of 1-[(4,6-dimethylpyrimidin-2-yl)amino]-3-methylthiourea?
The InChIKey is MRADRRUYJLSJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5S/c1-5-4-6(2)11-7(10-5)12-13-8(14)9-3/h4H,1-3H3,(H2,9,13,14)(H,10,11,12).
What are the key properties of 1-[(4,6-dimethylpyrimidin-2-yl)amino]-3-methylthiourea?
1-[(4,6-dimethylpyrimidin-2-yl)amino]-3-methylthiourea has a molecular weight of 211.29 g/mol, XLogP of 0.51, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,6-dimethylpyrimidin-2-yl)amino]-3-methylthiourea is sourced from PubChem (CID 1257397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).