1-ethyl-3-[6-[4-(methylaminomethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea

C12H17N7S — CID 132520940

IUPAC1-ethyl-3-[6-[4-(methylaminomethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea
SMILESCCNC(=S)Nc1cc(-n2cnc(CNC)c2)ncn1
InChIInChI=1S/C12H17N7S/c1-3-14-12(20)18-10-4-11(16-7-15-10)19-6-9(5-13-2)17-8-19/h4,6-8,13H,3,5H2,1-2H3,(H2,14,15,16,18,20)
InChIKeyIRYFVOCQJHCVBN-UHFFFAOYSA-N
MW291.38 g/mol
LogP0.69
Rot. Bonds5

About 1-ethyl-3-[6-[4-(methylaminomethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea

1-ethyl-3-[6-[4-(methylaminomethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea (PubChem CID 132520940) has the molecular formula C12H17N7S and a molecular weight of 291.38 g/mol. Its IUPAC name is 1-ethyl-3-[6-[4-(methylaminomethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[6-[4-(methylaminomethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea
PubChem CID132520940
Molecular FormulaC12H17N7S
Molecular Weight291.38 g/mol
Exact Mass291.13
IUPAC Name1-ethyl-3-[6-[4-(methylaminomethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea
SMILESCCNC(=S)Nc1cc(-n2cnc(CNC)c2)ncn1
InChIInChI=1S/C12H17N7S/c1-3-14-12(20)18-10-4-11(16-7-15-10)19-6-9(5-13-2)17-8-19/h4,6-8,13H,3,5H2,1-2H3,(H2,14,15,16,18,20)
InChIKeyIRYFVOCQJHCVBN-UHFFFAOYSA-N
XLogP0.69
TPSA79.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[6-[4-(methylaminomethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea?
The IUPAC name of 1-ethyl-3-[6-[4-(methylaminomethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea (CID 132520940) is 1-ethyl-3-[6-[4-(methylaminomethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea.
What is the SMILES notation for 1-ethyl-3-[6-[4-(methylaminomethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea?
The canonical SMILES for 1-ethyl-3-[6-[4-(methylaminomethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea is CCNC(=S)Nc1cc(-n2cnc(CNC)c2)ncn1.
What is the InChIKey of 1-ethyl-3-[6-[4-(methylaminomethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea?
The InChIKey is IRYFVOCQJHCVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N7S/c1-3-14-12(20)18-10-4-11(16-7-15-10)19-6-9(5-13-2)17-8-19/h4,6-8,13H,3,5H2,1-2H3,(H2,14,15,16,18,20).
What are the key properties of 1-ethyl-3-[6-[4-(methylaminomethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea?
1-ethyl-3-[6-[4-(methylaminomethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea has a molecular weight of 291.38 g/mol, XLogP of 0.69, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[6-[4-(methylaminomethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea is sourced from PubChem (CID 132520940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).