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

C17H27N7S — CID 132520941

IUPAC1-[6-[4-[(dipropylamino)methyl]imidazol-1-yl]pyrimidin-4-yl]-3-ethylthiourea
SMILESCCCN(CCC)Cc1cn(-c2cc(NC(=S)NCC)ncn2)cn1
InChIInChI=1S/C17H27N7S/c1-4-7-23(8-5-2)10-14-11-24(13-21-14)16-9-15(19-12-20-16)22-17(25)18-6-3/h9,11-13H,4-8,10H2,1-3H3,(H2,18,19,20,22,25)
InChIKeyOLKNAMLUPSCWCC-UHFFFAOYSA-N
MW361.52 g/mol
LogP2.59
Rot. Bonds9

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

1-[6-[4-[(dipropylamino)methyl]imidazol-1-yl]pyrimidin-4-yl]-3-ethylthiourea (PubChem CID 132520941) has the molecular formula C17H27N7S and a molecular weight of 361.52 g/mol. Its IUPAC name is 1-[6-[4-[(dipropylamino)methyl]imidazol-1-yl]pyrimidin-4-yl]-3-ethylthiourea.

Molecular Properties

Compound Name1-[6-[4-[(dipropylamino)methyl]imidazol-1-yl]pyrimidin-4-yl]-3-ethylthiourea
PubChem CID132520941
Molecular FormulaC17H27N7S
Molecular Weight361.52 g/mol
Exact Mass361.20
IUPAC Name1-[6-[4-[(dipropylamino)methyl]imidazol-1-yl]pyrimidin-4-yl]-3-ethylthiourea
SMILESCCCN(CCC)Cc1cn(-c2cc(NC(=S)NCC)ncn2)cn1
InChIInChI=1S/C17H27N7S/c1-4-7-23(8-5-2)10-14-11-24(13-21-14)16-9-15(19-12-20-16)22-17(25)18-6-3/h9,11-13H,4-8,10H2,1-3H3,(H2,18,19,20,22,25)
InChIKeyOLKNAMLUPSCWCC-UHFFFAOYSA-N
XLogP2.59
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.52
LogP ≤ 52.59
H-Bond Donors ≤ 52
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-[(dipropylamino)methyl]imidazol-1-yl]pyrimidin-4-yl]-3-ethylthiourea?
The IUPAC name of 1-[6-[4-[(dipropylamino)methyl]imidazol-1-yl]pyrimidin-4-yl]-3-ethylthiourea (CID 132520941) is 1-[6-[4-[(dipropylamino)methyl]imidazol-1-yl]pyrimidin-4-yl]-3-ethylthiourea.
What is the SMILES notation for 1-[6-[4-[(dipropylamino)methyl]imidazol-1-yl]pyrimidin-4-yl]-3-ethylthiourea?
The canonical SMILES for 1-[6-[4-[(dipropylamino)methyl]imidazol-1-yl]pyrimidin-4-yl]-3-ethylthiourea is CCCN(CCC)Cc1cn(-c2cc(NC(=S)NCC)ncn2)cn1.
What is the InChIKey of 1-[6-[4-[(dipropylamino)methyl]imidazol-1-yl]pyrimidin-4-yl]-3-ethylthiourea?
The InChIKey is OLKNAMLUPSCWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N7S/c1-4-7-23(8-5-2)10-14-11-24(13-21-14)16-9-15(19-12-20-16)22-17(25)18-6-3/h9,11-13H,4-8,10H2,1-3H3,(H2,18,19,20,22,25).
What are the key properties of 1-[6-[4-[(dipropylamino)methyl]imidazol-1-yl]pyrimidin-4-yl]-3-ethylthiourea?
1-[6-[4-[(dipropylamino)methyl]imidazol-1-yl]pyrimidin-4-yl]-3-ethylthiourea has a molecular weight of 361.52 g/mol, XLogP of 2.59, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-[(dipropylamino)methyl]imidazol-1-yl]pyrimidin-4-yl]-3-ethylthiourea is sourced from PubChem (CID 132520941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).