1-[(2,6-dimethylpyrimidin-4-yl)-methylamino]-3-(4-methoxyphenyl)thiourea

C15H19N5OS — CID 10734275

IUPAC1-[(2,6-dimethylpyrimidin-4-yl)-methylamino]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NN(C)c2cc(C)nc(C)n2)cc1
InChIInChI=1S/C15H19N5OS/c1-10-9-14(17-11(2)16-10)20(3)19-15(22)18-12-5-7-13(21-4)8-6-12/h5-9H,1-4H3,(H2,18,19,22)
InChIKeyCNQVUAAOKGHIBO-UHFFFAOYSA-N
MW317.42 g/mol
LogP2.44
Rot. Bonds4

About 1-[(2,6-dimethylpyrimidin-4-yl)-methylamino]-3-(4-methoxyphenyl)thiourea

1-[(2,6-dimethylpyrimidin-4-yl)-methylamino]-3-(4-methoxyphenyl)thiourea (PubChem CID 10734275) has the molecular formula C15H19N5OS and a molecular weight of 317.42 g/mol. Its IUPAC name is 1-[(2,6-dimethylpyrimidin-4-yl)-methylamino]-3-(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(2,6-dimethylpyrimidin-4-yl)-methylamino]-3-(4-methoxyphenyl)thiourea
PubChem CID10734275
Molecular FormulaC15H19N5OS
Molecular Weight317.42 g/mol
Exact Mass317.13
IUPAC Name1-[(2,6-dimethylpyrimidin-4-yl)-methylamino]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NN(C)c2cc(C)nc(C)n2)cc1
InChIInChI=1S/C15H19N5OS/c1-10-9-14(17-11(2)16-10)20(3)19-15(22)18-12-5-7-13(21-4)8-6-12/h5-9H,1-4H3,(H2,18,19,22)
InChIKeyCNQVUAAOKGHIBO-UHFFFAOYSA-N
XLogP2.44
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.42
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-[(2,6-dimethylpyrimidin-4-yl)-methylamino]-3-phenylthiourea
CID 852667
1-(4-methoxyphenyl)-3-pyridin-4-ylthiourea
CID 12969522
1-(3-methoxyphenyl)-3-(4-methoxyphenyl)thiourea
CID 976451
N-(4-methoxyphenyl)-2-methyl-6-(N-methylanilino)pyrimidine-4-carboxamide
CID 112848508
1-[(2,4-dimethylphenyl)methyl]-3-(4-methoxyphenyl)-1-methylurea
CID 46577510
2-(4-methoxyphenoxy)-N-[(4-methylphenyl)carbamothioyl]acetamide
CID 922748
2-[(4-methoxyphenyl)carbamoyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide
CID 51226266
1-(4-methoxyphenyl)-3-propan-2-ylthiourea;sulfane
CID 159797828
1-(4-methoxyphenyl)-3-[(2R)-1-(4-methylphenoxy)propan-2-yl]thiourea
CID 100707948
1-[4-(dimethylamino)phenyl]-3-(3-methoxyphenyl)thiourea
CID 976494
1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(4-methoxyphenyl)-1-methylurea
CID 54991623
1-[4-(2,4-dimethylphenyl)sulfanylphenyl]-3-(4-methoxyphenyl)thiourea
CID 18226262

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dimethylpyrimidin-4-yl)-methylamino]-3-(4-methoxyphenyl)thiourea?
The IUPAC name of 1-[(2,6-dimethylpyrimidin-4-yl)-methylamino]-3-(4-methoxyphenyl)thiourea (CID 10734275) is 1-[(2,6-dimethylpyrimidin-4-yl)-methylamino]-3-(4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[(2,6-dimethylpyrimidin-4-yl)-methylamino]-3-(4-methoxyphenyl)thiourea?
The canonical SMILES for 1-[(2,6-dimethylpyrimidin-4-yl)-methylamino]-3-(4-methoxyphenyl)thiourea is COc1ccc(NC(=S)NN(C)c2cc(C)nc(C)n2)cc1.
What is the InChIKey of 1-[(2,6-dimethylpyrimidin-4-yl)-methylamino]-3-(4-methoxyphenyl)thiourea?
The InChIKey is CNQVUAAOKGHIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5OS/c1-10-9-14(17-11(2)16-10)20(3)19-15(22)18-12-5-7-13(21-4)8-6-12/h5-9H,1-4H3,(H2,18,19,22).
What are the key properties of 1-[(2,6-dimethylpyrimidin-4-yl)-methylamino]-3-(4-methoxyphenyl)thiourea?
1-[(2,6-dimethylpyrimidin-4-yl)-methylamino]-3-(4-methoxyphenyl)thiourea has a molecular weight of 317.42 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dimethylpyrimidin-4-yl)-methylamino]-3-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 10734275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).