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

C13H19N7S — CID 132520935

IUPAC1-ethyl-3-[6-[4-(ethylaminomethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea
SMILESCCNCc1cn(-c2cc(NC(=S)NCC)ncn2)cn1
InChIInChI=1S/C13H19N7S/c1-3-14-6-10-7-20(9-18-10)12-5-11(16-8-17-12)19-13(21)15-4-2/h5,7-9,14H,3-4,6H2,1-2H3,(H2,15,16,17,19,21)
InChIKeyTUVUHTBSFXZCFW-UHFFFAOYSA-N
MW305.41 g/mol
LogP1.08
Rot. Bonds6

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

1-ethyl-3-[6-[4-(ethylaminomethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea (PubChem CID 132520935) has the molecular formula C13H19N7S and a molecular weight of 305.41 g/mol. Its IUPAC name is 1-ethyl-3-[6-[4-(ethylaminomethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[6-[4-(ethylaminomethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea
PubChem CID132520935
Molecular FormulaC13H19N7S
Molecular Weight305.41 g/mol
Exact Mass305.14
IUPAC Name1-ethyl-3-[6-[4-(ethylaminomethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea
SMILESCCNCc1cn(-c2cc(NC(=S)NCC)ncn2)cn1
InChIInChI=1S/C13H19N7S/c1-3-14-6-10-7-20(9-18-10)12-5-11(16-8-17-12)19-13(21)15-4-2/h5,7-9,14H,3-4,6H2,1-2H3,(H2,15,16,17,19,21)
InChIKeyTUVUHTBSFXZCFW-UHFFFAOYSA-N
XLogP1.08
TPSA79.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.41
LogP ≤ 51.08
H-Bond Donors ≤ 53
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-ethyl-3-[6-[4-(ethylaminomethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea?
The IUPAC name of 1-ethyl-3-[6-[4-(ethylaminomethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea (CID 132520935) is 1-ethyl-3-[6-[4-(ethylaminomethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea.
What is the SMILES notation for 1-ethyl-3-[6-[4-(ethylaminomethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea?
The canonical SMILES for 1-ethyl-3-[6-[4-(ethylaminomethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea is CCNCc1cn(-c2cc(NC(=S)NCC)ncn2)cn1.
What is the InChIKey of 1-ethyl-3-[6-[4-(ethylaminomethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea?
The InChIKey is TUVUHTBSFXZCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N7S/c1-3-14-6-10-7-20(9-18-10)12-5-11(16-8-17-12)19-13(21)15-4-2/h5,7-9,14H,3-4,6H2,1-2H3,(H2,15,16,17,19,21).
What are the key properties of 1-ethyl-3-[6-[4-(ethylaminomethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea?
1-ethyl-3-[6-[4-(ethylaminomethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea has a molecular weight of 305.41 g/mol, XLogP of 1.08, 6 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-(ethylaminomethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea is sourced from PubChem (CID 132520935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).