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

C13H15N3S2 — CID 3003038

IUPAC1-(1-phenylpropyl)-3-(1,3-thiazol-2-yl)thiourea
SMILESCCC(NC(=S)Nc1nccs1)c1ccccc1
InChIInChI=1S/C13H15N3S2/c1-2-11(10-6-4-3-5-7-10)15-12(17)16-13-14-8-9-18-13/h3-9,11H,2H2,1H3,(H2,14,15,16,17)
InChIKeyPBDIRHCFDNJKQO-UHFFFAOYSA-N
MW277.42 g/mol
LogP3.58
Rot. Bonds4

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

1-(1-phenylpropyl)-3-(1,3-thiazol-2-yl)thiourea (PubChem CID 3003038) has the molecular formula C13H15N3S2 and a molecular weight of 277.42 g/mol. Its IUPAC name is 1-(1-phenylpropyl)-3-(1,3-thiazol-2-yl)thiourea.

Molecular Properties

Compound Name1-(1-phenylpropyl)-3-(1,3-thiazol-2-yl)thiourea
PubChem CID3003038
Molecular FormulaC13H15N3S2
Molecular Weight277.42 g/mol
Exact Mass277.07
IUPAC Name1-(1-phenylpropyl)-3-(1,3-thiazol-2-yl)thiourea
SMILESCCC(NC(=S)Nc1nccs1)c1ccccc1
InChIInChI=1S/C13H15N3S2/c1-2-11(10-6-4-3-5-7-10)15-12(17)16-13-14-8-9-18-13/h3-9,11H,2H2,1H3,(H2,14,15,16,17)
InChIKeyPBDIRHCFDNJKQO-UHFFFAOYSA-N
XLogP3.58
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.42
LogP ≤ 53.58
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-phenylpropyl)-3-(1,3-thiazol-2-yl)thiourea?
The IUPAC name of 1-(1-phenylpropyl)-3-(1,3-thiazol-2-yl)thiourea (CID 3003038) is 1-(1-phenylpropyl)-3-(1,3-thiazol-2-yl)thiourea.
What is the SMILES notation for 1-(1-phenylpropyl)-3-(1,3-thiazol-2-yl)thiourea?
The canonical SMILES for 1-(1-phenylpropyl)-3-(1,3-thiazol-2-yl)thiourea is CCC(NC(=S)Nc1nccs1)c1ccccc1.
What is the InChIKey of 1-(1-phenylpropyl)-3-(1,3-thiazol-2-yl)thiourea?
The InChIKey is PBDIRHCFDNJKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3S2/c1-2-11(10-6-4-3-5-7-10)15-12(17)16-13-14-8-9-18-13/h3-9,11H,2H2,1H3,(H2,14,15,16,17).
What are the key properties of 1-(1-phenylpropyl)-3-(1,3-thiazol-2-yl)thiourea?
1-(1-phenylpropyl)-3-(1,3-thiazol-2-yl)thiourea has a molecular weight of 277.42 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenylpropyl)-3-(1,3-thiazol-2-yl)thiourea is sourced from PubChem (CID 3003038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).