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

C17H25N7S — CID 132520936

IUPAC1-[6-[4-[(cyclohexylamino)methyl]imidazol-1-yl]pyrimidin-4-yl]-3-ethylthiourea
SMILESCCNC(=S)Nc1cc(-n2cnc(CNC3CCCCC3)c2)ncn1
InChIInChI=1S/C17H25N7S/c1-2-18-17(25)23-15-8-16(21-11-20-15)24-10-14(22-12-24)9-19-13-6-4-3-5-7-13/h8,10-13,19H,2-7,9H2,1H3,(H2,18,20,21,23,25)
InChIKeyRIYABXGLUCJQBX-UHFFFAOYSA-N
MW359.50 g/mol
LogP2.39
Rot. Bonds6

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

1-[6-[4-[(cyclohexylamino)methyl]imidazol-1-yl]pyrimidin-4-yl]-3-ethylthiourea (PubChem CID 132520936) has the molecular formula C17H25N7S and a molecular weight of 359.50 g/mol. Its IUPAC name is 1-[6-[4-[(cyclohexylamino)methyl]imidazol-1-yl]pyrimidin-4-yl]-3-ethylthiourea.

Molecular Properties

Compound Name1-[6-[4-[(cyclohexylamino)methyl]imidazol-1-yl]pyrimidin-4-yl]-3-ethylthiourea
PubChem CID132520936
Molecular FormulaC17H25N7S
Molecular Weight359.50 g/mol
Exact Mass359.19
IUPAC Name1-[6-[4-[(cyclohexylamino)methyl]imidazol-1-yl]pyrimidin-4-yl]-3-ethylthiourea
SMILESCCNC(=S)Nc1cc(-n2cnc(CNC3CCCCC3)c2)ncn1
InChIInChI=1S/C17H25N7S/c1-2-18-17(25)23-15-8-16(21-11-20-15)24-10-14(22-12-24)9-19-13-6-4-3-5-7-13/h8,10-13,19H,2-7,9H2,1H3,(H2,18,20,21,23,25)
InChIKeyRIYABXGLUCJQBX-UHFFFAOYSA-N
XLogP2.39
TPSA79.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 52.39
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-[6-[4-[(cyclohexylamino)methyl]imidazol-1-yl]pyrimidin-4-yl]-3-ethylthiourea?
The IUPAC name of 1-[6-[4-[(cyclohexylamino)methyl]imidazol-1-yl]pyrimidin-4-yl]-3-ethylthiourea (CID 132520936) is 1-[6-[4-[(cyclohexylamino)methyl]imidazol-1-yl]pyrimidin-4-yl]-3-ethylthiourea.
What is the SMILES notation for 1-[6-[4-[(cyclohexylamino)methyl]imidazol-1-yl]pyrimidin-4-yl]-3-ethylthiourea?
The canonical SMILES for 1-[6-[4-[(cyclohexylamino)methyl]imidazol-1-yl]pyrimidin-4-yl]-3-ethylthiourea is CCNC(=S)Nc1cc(-n2cnc(CNC3CCCCC3)c2)ncn1.
What is the InChIKey of 1-[6-[4-[(cyclohexylamino)methyl]imidazol-1-yl]pyrimidin-4-yl]-3-ethylthiourea?
The InChIKey is RIYABXGLUCJQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7S/c1-2-18-17(25)23-15-8-16(21-11-20-15)24-10-14(22-12-24)9-19-13-6-4-3-5-7-13/h8,10-13,19H,2-7,9H2,1H3,(H2,18,20,21,23,25).
What are the key properties of 1-[6-[4-[(cyclohexylamino)methyl]imidazol-1-yl]pyrimidin-4-yl]-3-ethylthiourea?
1-[6-[4-[(cyclohexylamino)methyl]imidazol-1-yl]pyrimidin-4-yl]-3-ethylthiourea has a molecular weight of 359.50 g/mol, XLogP of 2.39, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-[(cyclohexylamino)methyl]imidazol-1-yl]pyrimidin-4-yl]-3-ethylthiourea is sourced from PubChem (CID 132520936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).