1-(4-butyl-1,3-thiazol-2-yl)-3-(2-phenylethyl)thiourea

C16H21N3S2 — CID 3001109

IUPAC1-(4-butyl-1,3-thiazol-2-yl)-3-(2-phenylethyl)thiourea
SMILESCCCCc1csc(NC(=S)NCCc2ccccc2)n1
InChIInChI=1S/C16H21N3S2/c1-2-3-9-14-12-21-16(18-14)19-15(20)17-11-10-13-7-5-4-6-8-13/h4-8,12H,2-3,9-11H2,1H3,(H2,17,18,19,20)
InChIKeySXKJLZJKVYKNHV-UHFFFAOYSA-N
MW319.50 g/mol
LogP4.01
Rot. Bonds7

About 1-(4-butyl-1,3-thiazol-2-yl)-3-(2-phenylethyl)thiourea

1-(4-butyl-1,3-thiazol-2-yl)-3-(2-phenylethyl)thiourea (PubChem CID 3001109) has the molecular formula C16H21N3S2 and a molecular weight of 319.50 g/mol. Its IUPAC name is 1-(4-butyl-1,3-thiazol-2-yl)-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-(4-butyl-1,3-thiazol-2-yl)-3-(2-phenylethyl)thiourea
PubChem CID3001109
Molecular FormulaC16H21N3S2
Molecular Weight319.50 g/mol
Exact Mass319.12
IUPAC Name1-(4-butyl-1,3-thiazol-2-yl)-3-(2-phenylethyl)thiourea
SMILESCCCCc1csc(NC(=S)NCCc2ccccc2)n1
InChIInChI=1S/C16H21N3S2/c1-2-3-9-14-12-21-16(18-14)19-15(20)17-11-10-13-7-5-4-6-8-13/h4-8,12H,2-3,9-11H2,1H3,(H2,17,18,19,20)
InChIKeySXKJLZJKVYKNHV-UHFFFAOYSA-N
XLogP4.01
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.50
LogP ≤ 54.01
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-(4-butyl-1,3-thiazol-2-yl)-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-(4-butyl-1,3-thiazol-2-yl)-3-(2-phenylethyl)thiourea (CID 3001109) is 1-(4-butyl-1,3-thiazol-2-yl)-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-(4-butyl-1,3-thiazol-2-yl)-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-(4-butyl-1,3-thiazol-2-yl)-3-(2-phenylethyl)thiourea is CCCCc1csc(NC(=S)NCCc2ccccc2)n1.
What is the InChIKey of 1-(4-butyl-1,3-thiazol-2-yl)-3-(2-phenylethyl)thiourea?
The InChIKey is SXKJLZJKVYKNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3S2/c1-2-3-9-14-12-21-16(18-14)19-15(20)17-11-10-13-7-5-4-6-8-13/h4-8,12H,2-3,9-11H2,1H3,(H2,17,18,19,20).
What are the key properties of 1-(4-butyl-1,3-thiazol-2-yl)-3-(2-phenylethyl)thiourea?
1-(4-butyl-1,3-thiazol-2-yl)-3-(2-phenylethyl)thiourea has a molecular weight of 319.50 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butyl-1,3-thiazol-2-yl)-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 3001109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).