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

C15H21N7OS — CID 132520947

IUPAC1-ethyl-3-[6-[4-(morpholin-4-ylmethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea
SMILESCCNC(=S)Nc1cc(-n2cnc(CN3CCOCC3)c2)ncn1
InChIInChI=1S/C15H21N7OS/c1-2-16-15(24)20-13-7-14(18-10-17-13)22-9-12(19-11-22)8-21-3-5-23-6-4-21/h7,9-11H,2-6,8H2,1H3,(H2,16,17,18,20,24)
InChIKeyCJWUACYBVOGQPM-UHFFFAOYSA-N
MW347.45 g/mol
LogP0.80
Rot. Bonds5

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

1-ethyl-3-[6-[4-(morpholin-4-ylmethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea (PubChem CID 132520947) has the molecular formula C15H21N7OS and a molecular weight of 347.45 g/mol. Its IUPAC name is 1-ethyl-3-[6-[4-(morpholin-4-ylmethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[6-[4-(morpholin-4-ylmethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea
PubChem CID132520947
Molecular FormulaC15H21N7OS
Molecular Weight347.45 g/mol
Exact Mass347.15
IUPAC Name1-ethyl-3-[6-[4-(morpholin-4-ylmethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea
SMILESCCNC(=S)Nc1cc(-n2cnc(CN3CCOCC3)c2)ncn1
InChIInChI=1S/C15H21N7OS/c1-2-16-15(24)20-13-7-14(18-10-17-13)22-9-12(19-11-22)8-21-3-5-23-6-4-21/h7,9-11H,2-6,8H2,1H3,(H2,16,17,18,20,24)
InChIKeyCJWUACYBVOGQPM-UHFFFAOYSA-N
XLogP0.80
TPSA80.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.45
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(morpholin-4-ylmethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea?
The IUPAC name of 1-ethyl-3-[6-[4-(morpholin-4-ylmethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea (CID 132520947) is 1-ethyl-3-[6-[4-(morpholin-4-ylmethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea.
What is the SMILES notation for 1-ethyl-3-[6-[4-(morpholin-4-ylmethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea?
The canonical SMILES for 1-ethyl-3-[6-[4-(morpholin-4-ylmethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea is CCNC(=S)Nc1cc(-n2cnc(CN3CCOCC3)c2)ncn1.
What is the InChIKey of 1-ethyl-3-[6-[4-(morpholin-4-ylmethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea?
The InChIKey is CJWUACYBVOGQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N7OS/c1-2-16-15(24)20-13-7-14(18-10-17-13)22-9-12(19-11-22)8-21-3-5-23-6-4-21/h7,9-11H,2-6,8H2,1H3,(H2,16,17,18,20,24).
What are the key properties of 1-ethyl-3-[6-[4-(morpholin-4-ylmethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea?
1-ethyl-3-[6-[4-(morpholin-4-ylmethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea has a molecular weight of 347.45 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[6-[4-(morpholin-4-ylmethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea is sourced from PubChem (CID 132520947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).