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

C16H24N8S — CID 132520942

IUPAC1-ethyl-3-[6-[4-[(4-methylpiperazin-1-yl)methyl]imidazol-1-yl]pyrimidin-4-yl]thiourea
SMILESCCNC(=S)Nc1cc(-n2cnc(CN3CCN(C)CC3)c2)ncn1
InChIInChI=1S/C16H24N8S/c1-3-17-16(25)21-14-8-15(19-11-18-14)24-10-13(20-12-24)9-23-6-4-22(2)5-7-23/h8,10-12H,3-7,9H2,1-2H3,(H2,17,18,19,21,25)
InChIKeyHKYGYTXRCBZVKF-UHFFFAOYSA-N
MW360.49 g/mol
LogP0.72
Rot. Bonds5

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

1-ethyl-3-[6-[4-[(4-methylpiperazin-1-yl)methyl]imidazol-1-yl]pyrimidin-4-yl]thiourea (PubChem CID 132520942) has the molecular formula C16H24N8S and a molecular weight of 360.49 g/mol. Its IUPAC name is 1-ethyl-3-[6-[4-[(4-methylpiperazin-1-yl)methyl]imidazol-1-yl]pyrimidin-4-yl]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[6-[4-[(4-methylpiperazin-1-yl)methyl]imidazol-1-yl]pyrimidin-4-yl]thiourea
PubChem CID132520942
Molecular FormulaC16H24N8S
Molecular Weight360.49 g/mol
Exact Mass360.18
IUPAC Name1-ethyl-3-[6-[4-[(4-methylpiperazin-1-yl)methyl]imidazol-1-yl]pyrimidin-4-yl]thiourea
SMILESCCNC(=S)Nc1cc(-n2cnc(CN3CCN(C)CC3)c2)ncn1
InChIInChI=1S/C16H24N8S/c1-3-17-16(25)21-14-8-15(19-11-18-14)24-10-13(20-12-24)9-23-6-4-22(2)5-7-23/h8,10-12H,3-7,9H2,1-2H3,(H2,17,18,19,21,25)
InChIKeyHKYGYTXRCBZVKF-UHFFFAOYSA-N
XLogP0.72
TPSA74.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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
5-((6-((3-Aminopropyl)amino)pyrimidin-4-yl)amino)pyrazine-2-carbonitrile
CID 42610564
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-[(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-(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-(trifluoromethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea
CID 134135736

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[6-[4-[(4-methylpiperazin-1-yl)methyl]imidazol-1-yl]pyrimidin-4-yl]thiourea?
The IUPAC name of 1-ethyl-3-[6-[4-[(4-methylpiperazin-1-yl)methyl]imidazol-1-yl]pyrimidin-4-yl]thiourea (CID 132520942) is 1-ethyl-3-[6-[4-[(4-methylpiperazin-1-yl)methyl]imidazol-1-yl]pyrimidin-4-yl]thiourea.
What is the SMILES notation for 1-ethyl-3-[6-[4-[(4-methylpiperazin-1-yl)methyl]imidazol-1-yl]pyrimidin-4-yl]thiourea?
The canonical SMILES for 1-ethyl-3-[6-[4-[(4-methylpiperazin-1-yl)methyl]imidazol-1-yl]pyrimidin-4-yl]thiourea is CCNC(=S)Nc1cc(-n2cnc(CN3CCN(C)CC3)c2)ncn1.
What is the InChIKey of 1-ethyl-3-[6-[4-[(4-methylpiperazin-1-yl)methyl]imidazol-1-yl]pyrimidin-4-yl]thiourea?
The InChIKey is HKYGYTXRCBZVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N8S/c1-3-17-16(25)21-14-8-15(19-11-18-14)24-10-13(20-12-24)9-23-6-4-22(2)5-7-23/h8,10-12H,3-7,9H2,1-2H3,(H2,17,18,19,21,25).
What are the key properties of 1-ethyl-3-[6-[4-[(4-methylpiperazin-1-yl)methyl]imidazol-1-yl]pyrimidin-4-yl]thiourea?
1-ethyl-3-[6-[4-[(4-methylpiperazin-1-yl)methyl]imidazol-1-yl]pyrimidin-4-yl]thiourea has a molecular weight of 360.49 g/mol, XLogP of 0.72, 5 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-[(4-methylpiperazin-1-yl)methyl]imidazol-1-yl]pyrimidin-4-yl]thiourea is sourced from PubChem (CID 132520942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).