1-[(2R)-2-cyanopropyl]-3-[2-methyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]urea

C16H18N4OS2 — CID 97068214

About 1-[(2R)-2-cyanopropyl]-3-[2-methyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]urea

1-[(2R)-2-cyanopropyl]-3-[2-methyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]urea (PubChem CID 97068214) has the molecular formula C16H18N4OS2 and a molecular weight of 346.48 g/mol. Its IUPAC name is 1-[(2R)-2-cyanopropyl]-3-[2-methyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[(2R)-2-cyanopropyl]-3-[2-methyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]urea
• PubChem CID: 97068214
• Molecular Formula: C16H18N4OS2
• Molecular Weight: 346.48 g/mol
• Exact Mass: 346.09
• IUPAC Name: 1-[(2R)-2-cyanopropyl]-3-[2-methyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]urea
• SMILES: Cc1csc(Sc2ccc(NC(=O)NC[C@@H](C)C#N)c(C)c2)n1
• InChI: InChI=1S/C16H18N4OS2/c1-10(7-17)8-18-15(21)20-14-5-4-13(6-11(14)2)23-16-19-12(3)9-22-16/h4-6,9-10H,8H2,1-3H3,(H2,18,20,21)/t10-/m0/s1
• InChIKey: VONVTUKPEBDTBP-JTQLQIEISA-N
• XLogP: 4.19
• TPSA: 77.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	346.48
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-cyanopropyl]-3-[2-methyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]urea?

The IUPAC name of 1-[(2R)-2-cyanopropyl]-3-[2-methyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]urea (CID 97068214) is 1-[(2R)-2-cyanopropyl]-3-[2-methyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]urea.

What is the SMILES notation for 1-[(2R)-2-cyanopropyl]-3-[2-methyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]urea?

The canonical SMILES for 1-[(2R)-2-cyanopropyl]-3-[2-methyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]urea is Cc1csc(Sc2ccc(NC(=O)NC[C@@H](C)C#N)c(C)c2)n1.

What is the InChIKey of 1-[(2R)-2-cyanopropyl]-3-[2-methyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]urea?

The InChIKey is VONVTUKPEBDTBP-JTQLQIEISA-N. The full InChI is InChI=1S/C16H18N4OS2/c1-10(7-17)8-18-15(21)20-14-5-4-13(6-11(14)2)23-16-19-12(3)9-22-16/h4-6,9-10H,8H2,1-3H3,(H2,18,20,21)/t10-/m0/s1.

What are the key properties of 1-[(2R)-2-cyanopropyl]-3-[2-methyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]urea?

1-[(2R)-2-cyanopropyl]-3-[2-methyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]urea has a molecular weight of 346.48 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-cyanopropyl]-3-[2-methyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]urea is sourced from PubChem (CID 97068214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).