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

C15H21N7S — CID 132520944

IUPAC1-ethyl-3-[6-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea
SMILESCCNC(=S)Nc1cc(-n2cnc(CN3CCCC3)c2)ncn1
InChIInChI=1S/C15H21N7S/c1-2-16-15(23)20-13-7-14(18-10-17-13)22-9-12(19-11-22)8-21-5-3-4-6-21/h7,9-11H,2-6,8H2,1H3,(H2,16,17,18,20,23)
InChIKeyJRXSQBSSCZWZLM-UHFFFAOYSA-N
MW331.45 g/mol
LogP1.56
Rot. Bonds5

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

1-ethyl-3-[6-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea (PubChem CID 132520944) has the molecular formula C15H21N7S and a molecular weight of 331.45 g/mol. Its IUPAC name is 1-ethyl-3-[6-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[6-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea
PubChem CID132520944
Molecular FormulaC15H21N7S
Molecular Weight331.45 g/mol
Exact Mass331.16
IUPAC Name1-ethyl-3-[6-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea
SMILESCCNC(=S)Nc1cc(-n2cnc(CN3CCCC3)c2)ncn1
InChIInChI=1S/C15H21N7S/c1-2-16-15(23)20-13-7-14(18-10-17-13)22-9-12(19-11-22)8-21-5-3-4-6-21/h7,9-11H,2-6,8H2,1H3,(H2,16,17,18,20,23)
InChIKeyJRXSQBSSCZWZLM-UHFFFAOYSA-N
XLogP1.56
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.45
LogP ≤ 51.56
H-Bond Donors ≤ 52
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-(pyrrolidin-1-ylmethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea?
The IUPAC name of 1-ethyl-3-[6-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea (CID 132520944) is 1-ethyl-3-[6-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea.
What is the SMILES notation for 1-ethyl-3-[6-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea?
The canonical SMILES for 1-ethyl-3-[6-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea is CCNC(=S)Nc1cc(-n2cnc(CN3CCCC3)c2)ncn1.
What is the InChIKey of 1-ethyl-3-[6-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea?
The InChIKey is JRXSQBSSCZWZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N7S/c1-2-16-15(23)20-13-7-14(18-10-17-13)22-9-12(19-11-22)8-21-5-3-4-6-21/h7,9-11H,2-6,8H2,1H3,(H2,16,17,18,20,23).
What are the key properties of 1-ethyl-3-[6-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea?
1-ethyl-3-[6-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea has a molecular weight of 331.45 g/mol, XLogP of 1.56, 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-(pyrrolidin-1-ylmethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea is sourced from PubChem (CID 132520944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).