1-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]-3-[(4-methylsulfanylphenyl)methyl]urea

C17H28N4OS — CID 95759922

IUPAC1-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]-3-[(4-methylsulfanylphenyl)methyl]urea
SMILESCSc1ccc(CNC(=O)N[C@@H](C)CN2CCN(C)CC2)cc1
InChIInChI=1S/C17H28N4OS/c1-14(13-21-10-8-20(2)9-11-21)19-17(22)18-12-15-4-6-16(23-3)7-5-15/h4-7,14H,8-13H2,1-3H3,(H2,18,19,22)/t14-/m0/s1
InChIKeyTYZBZUVTWBHPEW-AWEZNQCLSA-N
MW336.50 g/mol
LogP1.84
Rot. Bonds6

About 1-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]-3-[(4-methylsulfanylphenyl)methyl]urea

1-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]-3-[(4-methylsulfanylphenyl)methyl]urea (PubChem CID 95759922) has the molecular formula C17H28N4OS and a molecular weight of 336.50 g/mol. Its IUPAC name is 1-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]-3-[(4-methylsulfanylphenyl)methyl]urea.

Molecular Properties

Compound Name1-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]-3-[(4-methylsulfanylphenyl)methyl]urea
PubChem CID95759922
Molecular FormulaC17H28N4OS
Molecular Weight336.50 g/mol
Exact Mass336.20
IUPAC Name1-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]-3-[(4-methylsulfanylphenyl)methyl]urea
SMILESCSc1ccc(CNC(=O)N[C@@H](C)CN2CCN(C)CC2)cc1
InChIInChI=1S/C17H28N4OS/c1-14(13-21-10-8-20(2)9-11-21)19-17(22)18-12-15-4-6-16(23-3)7-5-15/h4-7,14H,8-13H2,1-3H3,(H2,18,19,22)/t14-/m0/s1
InChIKeyTYZBZUVTWBHPEW-AWEZNQCLSA-N
XLogP1.84
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]-3-[(4-methylsulfanylphenyl)methyl]urea?
The IUPAC name of 1-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]-3-[(4-methylsulfanylphenyl)methyl]urea (CID 95759922) is 1-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]-3-[(4-methylsulfanylphenyl)methyl]urea.
What is the SMILES notation for 1-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]-3-[(4-methylsulfanylphenyl)methyl]urea?
The canonical SMILES for 1-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]-3-[(4-methylsulfanylphenyl)methyl]urea is CSc1ccc(CNC(=O)N[C@@H](C)CN2CCN(C)CC2)cc1.
What is the InChIKey of 1-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]-3-[(4-methylsulfanylphenyl)methyl]urea?
The InChIKey is TYZBZUVTWBHPEW-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H28N4OS/c1-14(13-21-10-8-20(2)9-11-21)19-17(22)18-12-15-4-6-16(23-3)7-5-15/h4-7,14H,8-13H2,1-3H3,(H2,18,19,22)/t14-/m0/s1.
What are the key properties of 1-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]-3-[(4-methylsulfanylphenyl)methyl]urea?
1-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]-3-[(4-methylsulfanylphenyl)methyl]urea has a molecular weight of 336.50 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]-3-[(4-methylsulfanylphenyl)methyl]urea is sourced from PubChem (CID 95759922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).