1-(4-cyclopropyl-1,3-thiazol-2-yl)-3-[2-(4-methylphenyl)sulfanylethyl]urea

C16H19N3OS2 — CID 112825265

IUPAC1-(4-cyclopropyl-1,3-thiazol-2-yl)-3-[2-(4-methylphenyl)sulfanylethyl]urea
SMILESCc1ccc(SCCNC(=O)Nc2nc(C3CC3)cs2)cc1
InChIInChI=1S/C16H19N3OS2/c1-11-2-6-13(7-3-11)21-9-8-17-15(20)19-16-18-14(10-22-16)12-4-5-12/h2-3,6-7,10,12H,4-5,8-9H2,1H3,(H2,17,18,19,20)
InChIKeyZPKRXKHJSLRXNO-UHFFFAOYSA-N
MW333.48 g/mol
LogP4.24
Rot. Bonds6

About 1-(4-cyclopropyl-1,3-thiazol-2-yl)-3-[2-(4-methylphenyl)sulfanylethyl]urea

1-(4-cyclopropyl-1,3-thiazol-2-yl)-3-[2-(4-methylphenyl)sulfanylethyl]urea (PubChem CID 112825265) has the molecular formula C16H19N3OS2 and a molecular weight of 333.48 g/mol. Its IUPAC name is 1-(4-cyclopropyl-1,3-thiazol-2-yl)-3-[2-(4-methylphenyl)sulfanylethyl]urea.

Molecular Properties

Compound Name1-(4-cyclopropyl-1,3-thiazol-2-yl)-3-[2-(4-methylphenyl)sulfanylethyl]urea
PubChem CID112825265
Molecular FormulaC16H19N3OS2
Molecular Weight333.48 g/mol
Exact Mass333.10
IUPAC Name1-(4-cyclopropyl-1,3-thiazol-2-yl)-3-[2-(4-methylphenyl)sulfanylethyl]urea
SMILESCc1ccc(SCCNC(=O)Nc2nc(C3CC3)cs2)cc1
InChIInChI=1S/C16H19N3OS2/c1-11-2-6-13(7-3-11)21-9-8-17-15(20)19-16-18-14(10-22-16)12-4-5-12/h2-3,6-7,10,12H,4-5,8-9H2,1H3,(H2,17,18,19,20)
InChIKeyZPKRXKHJSLRXNO-UHFFFAOYSA-N
XLogP4.24
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclopropyl-1,3-thiazol-2-yl)-3-[2-(4-methylphenyl)sulfanylethyl]urea?
The IUPAC name of 1-(4-cyclopropyl-1,3-thiazol-2-yl)-3-[2-(4-methylphenyl)sulfanylethyl]urea (CID 112825265) is 1-(4-cyclopropyl-1,3-thiazol-2-yl)-3-[2-(4-methylphenyl)sulfanylethyl]urea.
What is the SMILES notation for 1-(4-cyclopropyl-1,3-thiazol-2-yl)-3-[2-(4-methylphenyl)sulfanylethyl]urea?
The canonical SMILES for 1-(4-cyclopropyl-1,3-thiazol-2-yl)-3-[2-(4-methylphenyl)sulfanylethyl]urea is Cc1ccc(SCCNC(=O)Nc2nc(C3CC3)cs2)cc1.
What is the InChIKey of 1-(4-cyclopropyl-1,3-thiazol-2-yl)-3-[2-(4-methylphenyl)sulfanylethyl]urea?
The InChIKey is ZPKRXKHJSLRXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS2/c1-11-2-6-13(7-3-11)21-9-8-17-15(20)19-16-18-14(10-22-16)12-4-5-12/h2-3,6-7,10,12H,4-5,8-9H2,1H3,(H2,17,18,19,20).
What are the key properties of 1-(4-cyclopropyl-1,3-thiazol-2-yl)-3-[2-(4-methylphenyl)sulfanylethyl]urea?
1-(4-cyclopropyl-1,3-thiazol-2-yl)-3-[2-(4-methylphenyl)sulfanylethyl]urea has a molecular weight of 333.48 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclopropyl-1,3-thiazol-2-yl)-3-[2-(4-methylphenyl)sulfanylethyl]urea is sourced from PubChem (CID 112825265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).