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

C13H19N7S — CID 132520938

IUPAC1-[6-[4-[(dimethylamino)methyl]imidazol-1-yl]pyrimidin-4-yl]-3-ethylthiourea
SMILESCCNC(=S)Nc1cc(-n2cnc(CN(C)C)c2)ncn1
InChIInChI=1S/C13H19N7S/c1-4-14-13(21)18-11-5-12(16-8-15-11)20-7-10(17-9-20)6-19(2)3/h5,7-9H,4,6H2,1-3H3,(H2,14,15,16,18,21)
InChIKeyZYRHWSXULGFCCS-UHFFFAOYSA-N
MW305.41 g/mol
LogP1.03
Rot. Bonds5

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

1-[6-[4-[(dimethylamino)methyl]imidazol-1-yl]pyrimidin-4-yl]-3-ethylthiourea (PubChem CID 132520938) has the molecular formula C13H19N7S and a molecular weight of 305.41 g/mol. Its IUPAC name is 1-[6-[4-[(dimethylamino)methyl]imidazol-1-yl]pyrimidin-4-yl]-3-ethylthiourea.

Molecular Properties

Compound Name1-[6-[4-[(dimethylamino)methyl]imidazol-1-yl]pyrimidin-4-yl]-3-ethylthiourea
PubChem CID132520938
Molecular FormulaC13H19N7S
Molecular Weight305.41 g/mol
Exact Mass305.14
IUPAC Name1-[6-[4-[(dimethylamino)methyl]imidazol-1-yl]pyrimidin-4-yl]-3-ethylthiourea
SMILESCCNC(=S)Nc1cc(-n2cnc(CN(C)C)c2)ncn1
InChIInChI=1S/C13H19N7S/c1-4-14-13(21)18-11-5-12(16-8-15-11)20-7-10(17-9-20)6-19(2)3/h5,7-9H,4,6H2,1-3H3,(H2,14,15,16,18,21)
InChIKeyZYRHWSXULGFCCS-UHFFFAOYSA-N
XLogP1.03
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.41
LogP ≤ 51.03
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

N-((1-methyl-1H-imidazol-4-yl)methyl)-4-(4-methylpiperidin-1-yl)pyrimidin-2-amine
CID 162640825
1-Ethyl-3-[6-[4-(ethylaminomethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea
CID 132520935
1-[6-[4-[(Cyclohexylamino)methyl]imidazol-1-yl]pyrimidin-4-yl]-3-ethylthiourea
CID 132520936
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-[(4-methylpiperazin-1-yl)methyl]imidazol-1-yl]pyrimidin-4-yl]thiourea
CID 132520942
1-Ethyl-3-[6-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea
CID 132520944
1-Ethyl-3-[6-[4-(piperidin-1-ylmethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea
CID 132520945
1-Ethyl-3-[6-[4-(morpholin-4-ylmethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea
CID 132520947
1-Ethyl-3-[6-(4-formylimidazol-1-yl)pyrimidin-4-yl]thiourea
CID 134133669
1-Ethyl-3-[6-[4-(trifluoromethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea
CID 134135736

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-[(dimethylamino)methyl]imidazol-1-yl]pyrimidin-4-yl]-3-ethylthiourea?
The IUPAC name of 1-[6-[4-[(dimethylamino)methyl]imidazol-1-yl]pyrimidin-4-yl]-3-ethylthiourea (CID 132520938) is 1-[6-[4-[(dimethylamino)methyl]imidazol-1-yl]pyrimidin-4-yl]-3-ethylthiourea.
What is the SMILES notation for 1-[6-[4-[(dimethylamino)methyl]imidazol-1-yl]pyrimidin-4-yl]-3-ethylthiourea?
The canonical SMILES for 1-[6-[4-[(dimethylamino)methyl]imidazol-1-yl]pyrimidin-4-yl]-3-ethylthiourea is CCNC(=S)Nc1cc(-n2cnc(CN(C)C)c2)ncn1.
What is the InChIKey of 1-[6-[4-[(dimethylamino)methyl]imidazol-1-yl]pyrimidin-4-yl]-3-ethylthiourea?
The InChIKey is ZYRHWSXULGFCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N7S/c1-4-14-13(21)18-11-5-12(16-8-15-11)20-7-10(17-9-20)6-19(2)3/h5,7-9H,4,6H2,1-3H3,(H2,14,15,16,18,21).
What are the key properties of 1-[6-[4-[(dimethylamino)methyl]imidazol-1-yl]pyrimidin-4-yl]-3-ethylthiourea?
1-[6-[4-[(dimethylamino)methyl]imidazol-1-yl]pyrimidin-4-yl]-3-ethylthiourea has a molecular weight of 305.41 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-[(dimethylamino)methyl]imidazol-1-yl]pyrimidin-4-yl]-3-ethylthiourea is sourced from PubChem (CID 132520938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).