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

C10H11N7O2S — CID 134138016

IUPAC1-ethyl-3-[6-(4-nitroimidazol-1-yl)pyrimidin-4-yl]thiourea
SMILESCCNC(=S)Nc1cc(-n2cnc([N+](=O)[O-])c2)ncn1
InChIInChI=1S/C10H11N7O2S/c1-2-11-10(20)15-7-3-8(13-5-12-7)16-4-9(14-6-16)17(18)19/h3-6H,2H2,1H3,(H2,11,12,13,15,20)
InChIKeyNFLHEGQKRPZOGL-UHFFFAOYSA-N
MW293.31 g/mol
LogP0.88
Rot. Bonds4

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

1-ethyl-3-[6-(4-nitroimidazol-1-yl)pyrimidin-4-yl]thiourea (PubChem CID 134138016) has the molecular formula C10H11N7O2S and a molecular weight of 293.31 g/mol. Its IUPAC name is 1-ethyl-3-[6-(4-nitroimidazol-1-yl)pyrimidin-4-yl]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[6-(4-nitroimidazol-1-yl)pyrimidin-4-yl]thiourea
PubChem CID134138016
Molecular FormulaC10H11N7O2S
Molecular Weight293.31 g/mol
Exact Mass293.07
IUPAC Name1-ethyl-3-[6-(4-nitroimidazol-1-yl)pyrimidin-4-yl]thiourea
SMILESCCNC(=S)Nc1cc(-n2cnc([N+](=O)[O-])c2)ncn1
InChIInChI=1S/C10H11N7O2S/c1-2-11-10(20)15-7-3-8(13-5-12-7)16-4-9(14-6-16)17(18)19/h3-6H,2H2,1H3,(H2,11,12,13,15,20)
InChIKeyNFLHEGQKRPZOGL-UHFFFAOYSA-N
XLogP0.88
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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-(trifluoromethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea
CID 134135736
1-[6-(4-Bromoimidazol-1-yl)pyrimidin-4-yl]-3-ethylthiourea
CID 134143129
1-Ethyl-3-[6-(4-iodoimidazol-1-yl)pyrimidin-4-yl]thiourea
CID 134143521
1-[6-(4-Chloroimidazol-1-yl)pyrimidin-4-yl]-3-ethylthiourea
CID 134148296
1-Ethyl-3-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]thiourea
CID 134138382
1-Ethyl-3-[6-(4-methylimidazol-1-yl)pyrimidin-4-yl]thiourea
CID 134139840
1-Ethyl-3-(6-imidazol-1-ylpyrimidin-4-yl)thiourea
CID 134150613

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[6-(4-nitroimidazol-1-yl)pyrimidin-4-yl]thiourea?
The IUPAC name of 1-ethyl-3-[6-(4-nitroimidazol-1-yl)pyrimidin-4-yl]thiourea (CID 134138016) is 1-ethyl-3-[6-(4-nitroimidazol-1-yl)pyrimidin-4-yl]thiourea.
What is the SMILES notation for 1-ethyl-3-[6-(4-nitroimidazol-1-yl)pyrimidin-4-yl]thiourea?
The canonical SMILES for 1-ethyl-3-[6-(4-nitroimidazol-1-yl)pyrimidin-4-yl]thiourea is CCNC(=S)Nc1cc(-n2cnc([N+](=O)[O-])c2)ncn1.
What is the InChIKey of 1-ethyl-3-[6-(4-nitroimidazol-1-yl)pyrimidin-4-yl]thiourea?
The InChIKey is NFLHEGQKRPZOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N7O2S/c1-2-11-10(20)15-7-3-8(13-5-12-7)16-4-9(14-6-16)17(18)19/h3-6H,2H2,1H3,(H2,11,12,13,15,20).
What are the key properties of 1-ethyl-3-[6-(4-nitroimidazol-1-yl)pyrimidin-4-yl]thiourea?
1-ethyl-3-[6-(4-nitroimidazol-1-yl)pyrimidin-4-yl]thiourea has a molecular weight of 293.31 g/mol, XLogP of 0.88, 4 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-nitroimidazol-1-yl)pyrimidin-4-yl]thiourea is sourced from PubChem (CID 134138016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).