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

C11H14N6OS — CID 134140626

IUPAC1-ethyl-3-[6-[4-(hydroxymethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea
SMILESCCNC(=S)Nc1cc(-n2cnc(CO)c2)ncn1
InChIInChI=1S/C11H14N6OS/c1-2-12-11(19)16-9-3-10(14-6-13-9)17-4-8(5-18)15-7-17/h3-4,6-7,18H,2,5H2,1H3,(H2,12,13,14,16,19)
InChIKeyCJYKFBXVXSNOMC-UHFFFAOYSA-N
MW278.34 g/mol
LogP0.46
Rot. Bonds4

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

1-ethyl-3-[6-[4-(hydroxymethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea (PubChem CID 134140626) has the molecular formula C11H14N6OS and a molecular weight of 278.34 g/mol. Its IUPAC name is 1-ethyl-3-[6-[4-(hydroxymethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[6-[4-(hydroxymethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea
PubChem CID134140626
Molecular FormulaC11H14N6OS
Molecular Weight278.34 g/mol
Exact Mass278.09
IUPAC Name1-ethyl-3-[6-[4-(hydroxymethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea
SMILESCCNC(=S)Nc1cc(-n2cnc(CO)c2)ncn1
InChIInChI=1S/C11H14N6OS/c1-2-12-11(19)16-9-3-10(14-6-13-9)17-4-8(5-18)15-7-17/h3-4,6-7,18H,2,5H2,1H3,(H2,12,13,14,16,19)
InChIKeyCJYKFBXVXSNOMC-UHFFFAOYSA-N
XLogP0.46
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-Ethyl-3-[6-[4-(ethylaminomethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea
CID 132520935
1-[6-[4-[(Dimethylamino)methyl]imidazol-1-yl]pyrimidin-4-yl]-3-ethylthiourea
CID 132520938
1-[6-[4-(Diethylaminomethyl)imidazol-1-yl]pyrimidin-4-yl]-3-ethylthiourea
CID 132520939
1-Ethyl-3-[6-[4-(methylaminomethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea
CID 132520940
1-[6-[4-[(Dipropylamino)methyl]imidazol-1-yl]pyrimidin-4-yl]-3-ethylthiourea
CID 132520941
1-Ethyl-3-[6-[4-(morpholin-4-ylmethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea
CID 132520947
1-Ethyl-3-[6-[4-[(prop-2-ynylamino)methyl]imidazol-1-yl]pyrimidin-4-yl]thiourea
CID 145952532
1-Ethyl-3-[6-[4-[[methyl(prop-2-ynyl)amino]methyl]imidazol-1-yl]pyrimidin-4-yl]thiourea
CID 145954575
1-Ethyl-3-[6-(4-methylimidazol-1-yl)pyrimidin-4-yl]thiourea
CID 134139840
1-[6-[4-[(Dipropylamino)methyl]imidazol-1-yl]pyrimidin-4-yl]-3-ethylthiourea;hydrochloride
CID 134152473
2-[2-Hydroxyethyl-[4-(4-methylimidazol-1-yl)pyrimidin-2-yl]amino]ethanol
CID 172448397
(1-Pyrimidin-2-ylimidazol-4-yl)methanol
CID 22630839

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[6-[4-(hydroxymethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea?
The IUPAC name of 1-ethyl-3-[6-[4-(hydroxymethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea (CID 134140626) is 1-ethyl-3-[6-[4-(hydroxymethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea.
What is the SMILES notation for 1-ethyl-3-[6-[4-(hydroxymethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea?
The canonical SMILES for 1-ethyl-3-[6-[4-(hydroxymethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea is CCNC(=S)Nc1cc(-n2cnc(CO)c2)ncn1.
What is the InChIKey of 1-ethyl-3-[6-[4-(hydroxymethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea?
The InChIKey is CJYKFBXVXSNOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6OS/c1-2-12-11(19)16-9-3-10(14-6-13-9)17-4-8(5-18)15-7-17/h3-4,6-7,18H,2,5H2,1H3,(H2,12,13,14,16,19).
What are the key properties of 1-ethyl-3-[6-[4-(hydroxymethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea?
1-ethyl-3-[6-[4-(hydroxymethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea has a molecular weight of 278.34 g/mol, XLogP of 0.46, 4 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-(hydroxymethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea is sourced from PubChem (CID 134140626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).