1-(3-imidazol-1-ylpropyl)-3-(2-propan-2-ylphenyl)thiourea

C16H22N4S — CID 5200661

IUPAC1-(3-imidazol-1-ylpropyl)-3-(2-propan-2-ylphenyl)thiourea
SMILESCC(C)c1ccccc1NC(=S)NCCCn1ccnc1
InChIInChI=1S/C16H22N4S/c1-13(2)14-6-3-4-7-15(14)19-16(21)18-8-5-10-20-11-9-17-12-20/h3-4,6-7,9,11-13H,5,8,10H2,1-2H3,(H2,18,19,21)
InChIKeyNJQFRBYFJVEBOR-UHFFFAOYSA-N
MW302.45 g/mol
LogP3.38
Rot. Bonds6

About 1-(3-imidazol-1-ylpropyl)-3-(2-propan-2-ylphenyl)thiourea

1-(3-imidazol-1-ylpropyl)-3-(2-propan-2-ylphenyl)thiourea (PubChem CID 5200661) has the molecular formula C16H22N4S and a molecular weight of 302.45 g/mol. Its IUPAC name is 1-(3-imidazol-1-ylpropyl)-3-(2-propan-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1-(3-imidazol-1-ylpropyl)-3-(2-propan-2-ylphenyl)thiourea
PubChem CID5200661
Molecular FormulaC16H22N4S
Molecular Weight302.45 g/mol
Exact Mass302.16
IUPAC Name1-(3-imidazol-1-ylpropyl)-3-(2-propan-2-ylphenyl)thiourea
SMILESCC(C)c1ccccc1NC(=S)NCCCn1ccnc1
InChIInChI=1S/C16H22N4S/c1-13(2)14-6-3-4-7-15(14)19-16(21)18-8-5-10-20-11-9-17-12-20/h3-4,6-7,9,11-13H,5,8,10H2,1-2H3,(H2,18,19,21)
InChIKeyNJQFRBYFJVEBOR-UHFFFAOYSA-N
XLogP3.38
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.45
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(3-imidazol-1-ylpropyl)-3-(2-propan-2-ylphenyl)thiourea?
The IUPAC name of 1-(3-imidazol-1-ylpropyl)-3-(2-propan-2-ylphenyl)thiourea (CID 5200661) is 1-(3-imidazol-1-ylpropyl)-3-(2-propan-2-ylphenyl)thiourea.
What is the SMILES notation for 1-(3-imidazol-1-ylpropyl)-3-(2-propan-2-ylphenyl)thiourea?
The canonical SMILES for 1-(3-imidazol-1-ylpropyl)-3-(2-propan-2-ylphenyl)thiourea is CC(C)c1ccccc1NC(=S)NCCCn1ccnc1.
What is the InChIKey of 1-(3-imidazol-1-ylpropyl)-3-(2-propan-2-ylphenyl)thiourea?
The InChIKey is NJQFRBYFJVEBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S/c1-13(2)14-6-3-4-7-15(14)19-16(21)18-8-5-10-20-11-9-17-12-20/h3-4,6-7,9,11-13H,5,8,10H2,1-2H3,(H2,18,19,21).
What are the key properties of 1-(3-imidazol-1-ylpropyl)-3-(2-propan-2-ylphenyl)thiourea?
1-(3-imidazol-1-ylpropyl)-3-(2-propan-2-ylphenyl)thiourea has a molecular weight of 302.45 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-imidazol-1-ylpropyl)-3-(2-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 5200661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).