1-(1,3-benzothiazol-2-yl)-3-(1-phenylpropyl)thiourea

C17H17N3S2 — CID 3008836

IUPAC1-(1,3-benzothiazol-2-yl)-3-(1-phenylpropyl)thiourea
SMILESCCC(NC(=S)Nc1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C17H17N3S2/c1-2-13(12-8-4-3-5-9-12)18-16(21)20-17-19-14-10-6-7-11-15(14)22-17/h3-11,13H,2H2,1H3,(H2,18,19,20,21)
InChIKeyYVKMWBBQOKRYFZ-UHFFFAOYSA-N
MW327.48 g/mol
LogP4.73
Rot. Bonds4

About 1-(1,3-benzothiazol-2-yl)-3-(1-phenylpropyl)thiourea

1-(1,3-benzothiazol-2-yl)-3-(1-phenylpropyl)thiourea (PubChem CID 3008836) has the molecular formula C17H17N3S2 and a molecular weight of 327.48 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3-(1-phenylpropyl)thiourea.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-3-(1-phenylpropyl)thiourea
PubChem CID3008836
Molecular FormulaC17H17N3S2
Molecular Weight327.48 g/mol
Exact Mass327.09
IUPAC Name1-(1,3-benzothiazol-2-yl)-3-(1-phenylpropyl)thiourea
SMILESCCC(NC(=S)Nc1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C17H17N3S2/c1-2-13(12-8-4-3-5-9-12)18-16(21)20-17-19-14-10-6-7-11-15(14)22-17/h3-11,13H,2H2,1H3,(H2,18,19,20,21)
InChIKeyYVKMWBBQOKRYFZ-UHFFFAOYSA-N
XLogP4.73
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.48
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(1,3-benzothiazol-2-yl)-3-(1-phenylpropyl)thiourea?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-(1-phenylpropyl)thiourea (CID 3008836) is 1-(1,3-benzothiazol-2-yl)-3-(1-phenylpropyl)thiourea.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3-(1-phenylpropyl)thiourea?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3-(1-phenylpropyl)thiourea is CCC(NC(=S)Nc1nc2ccccc2s1)c1ccccc1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3-(1-phenylpropyl)thiourea?
The InChIKey is YVKMWBBQOKRYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3S2/c1-2-13(12-8-4-3-5-9-12)18-16(21)20-17-19-14-10-6-7-11-15(14)22-17/h3-11,13H,2H2,1H3,(H2,18,19,20,21).
What are the key properties of 1-(1,3-benzothiazol-2-yl)-3-(1-phenylpropyl)thiourea?
1-(1,3-benzothiazol-2-yl)-3-(1-phenylpropyl)thiourea has a molecular weight of 327.48 g/mol, XLogP of 4.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-3-(1-phenylpropyl)thiourea is sourced from PubChem (CID 3008836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).