1-[6-[4-(diethylaminomethyl)imidazol-1-yl]pyrimidin-4-yl]-3-ethylthiourea

C15H23N7S — CID 132520939

IUPAC1-[6-[4-(diethylaminomethyl)imidazol-1-yl]pyrimidin-4-yl]-3-ethylthiourea
SMILESCCNC(=S)Nc1cc(-n2cnc(CN(CC)CC)c2)ncn1
InChIInChI=1S/C15H23N7S/c1-4-16-15(23)20-13-7-14(18-10-17-13)22-9-12(19-11-22)8-21(5-2)6-3/h7,9-11H,4-6,8H2,1-3H3,(H2,16,17,18,20,23)
InChIKeyFUJGSQXLYLSUCE-UHFFFAOYSA-N
MW333.47 g/mol
LogP1.81
Rot. Bonds7

About 1-[6-[4-(diethylaminomethyl)imidazol-1-yl]pyrimidin-4-yl]-3-ethylthiourea

1-[6-[4-(diethylaminomethyl)imidazol-1-yl]pyrimidin-4-yl]-3-ethylthiourea (PubChem CID 132520939) has the molecular formula C15H23N7S and a molecular weight of 333.47 g/mol. Its IUPAC name is 1-[6-[4-(diethylaminomethyl)imidazol-1-yl]pyrimidin-4-yl]-3-ethylthiourea.

Molecular Properties

Compound Name1-[6-[4-(diethylaminomethyl)imidazol-1-yl]pyrimidin-4-yl]-3-ethylthiourea
PubChem CID132520939
Molecular FormulaC15H23N7S
Molecular Weight333.47 g/mol
Exact Mass333.17
IUPAC Name1-[6-[4-(diethylaminomethyl)imidazol-1-yl]pyrimidin-4-yl]-3-ethylthiourea
SMILESCCNC(=S)Nc1cc(-n2cnc(CN(CC)CC)c2)ncn1
InChIInChI=1S/C15H23N7S/c1-4-16-15(23)20-13-7-14(18-10-17-13)22-9-12(19-11-22)8-21(5-2)6-3/h7,9-11H,4-6,8H2,1-3H3,(H2,16,17,18,20,23)
InChIKeyFUJGSQXLYLSUCE-UHFFFAOYSA-N
XLogP1.81
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 51.81
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-[6-[4-(diethylaminomethyl)imidazol-1-yl]pyrimidin-4-yl]-3-ethylthiourea?
The IUPAC name of 1-[6-[4-(diethylaminomethyl)imidazol-1-yl]pyrimidin-4-yl]-3-ethylthiourea (CID 132520939) is 1-[6-[4-(diethylaminomethyl)imidazol-1-yl]pyrimidin-4-yl]-3-ethylthiourea.
What is the SMILES notation for 1-[6-[4-(diethylaminomethyl)imidazol-1-yl]pyrimidin-4-yl]-3-ethylthiourea?
The canonical SMILES for 1-[6-[4-(diethylaminomethyl)imidazol-1-yl]pyrimidin-4-yl]-3-ethylthiourea is CCNC(=S)Nc1cc(-n2cnc(CN(CC)CC)c2)ncn1.
What is the InChIKey of 1-[6-[4-(diethylaminomethyl)imidazol-1-yl]pyrimidin-4-yl]-3-ethylthiourea?
The InChIKey is FUJGSQXLYLSUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N7S/c1-4-16-15(23)20-13-7-14(18-10-17-13)22-9-12(19-11-22)8-21(5-2)6-3/h7,9-11H,4-6,8H2,1-3H3,(H2,16,17,18,20,23).
What are the key properties of 1-[6-[4-(diethylaminomethyl)imidazol-1-yl]pyrimidin-4-yl]-3-ethylthiourea?
1-[6-[4-(diethylaminomethyl)imidazol-1-yl]pyrimidin-4-yl]-3-ethylthiourea has a molecular weight of 333.47 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(diethylaminomethyl)imidazol-1-yl]pyrimidin-4-yl]-3-ethylthiourea is sourced from PubChem (CID 132520939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).