1-[4-(dimethylamino)phenyl]-3-(3-imidazol-1-ylpropyl)thiourea

C15H21N5S — CID 6539186

IUPAC1-[4-(dimethylamino)phenyl]-3-(3-imidazol-1-ylpropyl)thiourea
SMILESCN(C)c1ccc(NC(=S)NCCCn2ccnc2)cc1
InChIInChI=1S/C15H21N5S/c1-19(2)14-6-4-13(5-7-14)18-15(21)17-8-3-10-20-11-9-16-12-20/h4-7,9,11-12H,3,8,10H2,1-2H3,(H2,17,18,21)
InChIKeyPUIJIUXPKVPGNU-UHFFFAOYSA-N
MW303.44 g/mol
LogP2.33
Rot. Bonds6

About 1-[4-(dimethylamino)phenyl]-3-(3-imidazol-1-ylpropyl)thiourea

1-[4-(dimethylamino)phenyl]-3-(3-imidazol-1-ylpropyl)thiourea (PubChem CID 6539186) has the molecular formula C15H21N5S and a molecular weight of 303.44 g/mol. Its IUPAC name is 1-[4-(dimethylamino)phenyl]-3-(3-imidazol-1-ylpropyl)thiourea.

Molecular Properties

Compound Name1-[4-(dimethylamino)phenyl]-3-(3-imidazol-1-ylpropyl)thiourea
PubChem CID6539186
Molecular FormulaC15H21N5S
Molecular Weight303.44 g/mol
Exact Mass303.15
IUPAC Name1-[4-(dimethylamino)phenyl]-3-(3-imidazol-1-ylpropyl)thiourea
SMILESCN(C)c1ccc(NC(=S)NCCCn2ccnc2)cc1
InChIInChI=1S/C15H21N5S/c1-19(2)14-6-4-13(5-7-14)18-15(21)17-8-3-10-20-11-9-16-12-20/h4-7,9,11-12H,3,8,10H2,1-2H3,(H2,17,18,21)
InChIKeyPUIJIUXPKVPGNU-UHFFFAOYSA-N
XLogP2.33
TPSA45.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.44
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)phenyl]-3-(3-imidazol-1-ylpropyl)thiourea?
The IUPAC name of 1-[4-(dimethylamino)phenyl]-3-(3-imidazol-1-ylpropyl)thiourea (CID 6539186) is 1-[4-(dimethylamino)phenyl]-3-(3-imidazol-1-ylpropyl)thiourea.
What is the SMILES notation for 1-[4-(dimethylamino)phenyl]-3-(3-imidazol-1-ylpropyl)thiourea?
The canonical SMILES for 1-[4-(dimethylamino)phenyl]-3-(3-imidazol-1-ylpropyl)thiourea is CN(C)c1ccc(NC(=S)NCCCn2ccnc2)cc1.
What is the InChIKey of 1-[4-(dimethylamino)phenyl]-3-(3-imidazol-1-ylpropyl)thiourea?
The InChIKey is PUIJIUXPKVPGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5S/c1-19(2)14-6-4-13(5-7-14)18-15(21)17-8-3-10-20-11-9-16-12-20/h4-7,9,11-12H,3,8,10H2,1-2H3,(H2,17,18,21).
What are the key properties of 1-[4-(dimethylamino)phenyl]-3-(3-imidazol-1-ylpropyl)thiourea?
1-[4-(dimethylamino)phenyl]-3-(3-imidazol-1-ylpropyl)thiourea has a molecular weight of 303.44 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)phenyl]-3-(3-imidazol-1-ylpropyl)thiourea is sourced from PubChem (CID 6539186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).