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

C16H23N7S — CID 132520945

IUPAC1-ethyl-3-[6-[4-(piperidin-1-ylmethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea
SMILESCCNC(=S)Nc1cc(-n2cnc(CN3CCCCC3)c2)ncn1
InChIInChI=1S/C16H23N7S/c1-2-17-16(24)21-14-8-15(19-11-18-14)23-10-13(20-12-23)9-22-6-4-3-5-7-22/h8,10-12H,2-7,9H2,1H3,(H2,17,18,19,21,24)
InChIKeyGZZAZSXRJGDOHK-UHFFFAOYSA-N
MW345.48 g/mol
LogP1.95
Rot. Bonds5

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

1-ethyl-3-[6-[4-(piperidin-1-ylmethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea (PubChem CID 132520945) has the molecular formula C16H23N7S and a molecular weight of 345.48 g/mol. Its IUPAC name is 1-ethyl-3-[6-[4-(piperidin-1-ylmethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[6-[4-(piperidin-1-ylmethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea
PubChem CID132520945
Molecular FormulaC16H23N7S
Molecular Weight345.48 g/mol
Exact Mass345.17
IUPAC Name1-ethyl-3-[6-[4-(piperidin-1-ylmethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea
SMILESCCNC(=S)Nc1cc(-n2cnc(CN3CCCCC3)c2)ncn1
InChIInChI=1S/C16H23N7S/c1-2-17-16(24)21-14-8-15(19-11-18-14)23-10-13(20-12-23)9-22-6-4-3-5-7-22/h8,10-12H,2-7,9H2,1H3,(H2,17,18,19,21,24)
InChIKeyGZZAZSXRJGDOHK-UHFFFAOYSA-N
XLogP1.95
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 162640825
CID 162640825
CID 132520935
CID 132520935
CID 132520936
CID 132520936
CID 132520938
CID 132520938
CID 132520939
CID 132520939
CID 132520940
CID 132520940
CID 132520941
CID 132520941
CID 132520942
CID 132520942
CID 132520944
CID 132520944
CID 132520947
CID 132520947
CID 134135736
CID 134135736
CID 134143129
CID 134143129

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[6-[4-(piperidin-1-ylmethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea?
The IUPAC name of 1-ethyl-3-[6-[4-(piperidin-1-ylmethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea (CID 132520945) is 1-ethyl-3-[6-[4-(piperidin-1-ylmethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea.
What is the SMILES notation for 1-ethyl-3-[6-[4-(piperidin-1-ylmethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea?
The canonical SMILES for 1-ethyl-3-[6-[4-(piperidin-1-ylmethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea is CCNC(=S)Nc1cc(-n2cnc(CN3CCCCC3)c2)ncn1.
What is the InChIKey of 1-ethyl-3-[6-[4-(piperidin-1-ylmethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea?
The InChIKey is GZZAZSXRJGDOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N7S/c1-2-17-16(24)21-14-8-15(19-11-18-14)23-10-13(20-12-23)9-22-6-4-3-5-7-22/h8,10-12H,2-7,9H2,1H3,(H2,17,18,19,21,24).
What are the key properties of 1-ethyl-3-[6-[4-(piperidin-1-ylmethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea?
1-ethyl-3-[6-[4-(piperidin-1-ylmethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea has a molecular weight of 345.48 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[6-[4-(piperidin-1-ylmethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea is sourced from PubChem (CID 132520945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).