1-[2,6-di(propan-2-yl)phenyl]-3-[(2-phenyl-1,3-dithiolan-2-yl)methyl]urea

C23H30N2OS2 — CID 19781976

IUPAC1-[2,6-di(propan-2-yl)phenyl]-3-[(2-phenyl-1,3-dithiolan-2-yl)methyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccccc2)SCCS1
InChIInChI=1S/C23H30N2OS2/c1-16(2)19-11-8-12-20(17(3)4)21(19)25-22(26)24-15-23(27-13-14-28-23)18-9-6-5-7-10-18/h5-12,16-17H,13-15H2,1-4H3,(H2,24,25,26)
InChIKeyNEABRAMJDKOXKT-UHFFFAOYSA-N
MW414.64 g/mol
LogP6.39
Rot. Bonds6

About 1-[2,6-di(propan-2-yl)phenyl]-3-[(2-phenyl-1,3-dithiolan-2-yl)methyl]urea

1-[2,6-di(propan-2-yl)phenyl]-3-[(2-phenyl-1,3-dithiolan-2-yl)methyl]urea (PubChem CID 19781976) has the molecular formula C23H30N2OS2 and a molecular weight of 414.64 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-[(2-phenyl-1,3-dithiolan-2-yl)methyl]urea.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-3-[(2-phenyl-1,3-dithiolan-2-yl)methyl]urea
PubChem CID19781976
Molecular FormulaC23H30N2OS2
Molecular Weight414.64 g/mol
Exact Mass414.18
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-3-[(2-phenyl-1,3-dithiolan-2-yl)methyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccccc2)SCCS1
InChIInChI=1S/C23H30N2OS2/c1-16(2)19-11-8-12-20(17(3)4)21(19)25-22(26)24-15-23(27-13-14-28-23)18-9-6-5-7-10-18/h5-12,16-17H,13-15H2,1-4H3,(H2,24,25,26)
InChIKeyNEABRAMJDKOXKT-UHFFFAOYSA-N
XLogP6.39
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.64
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2,6-di(propan-2-yl)phenyl]-3-[(1-phenylcyclobutyl)methyl]urea
CID 14977526
1-(2-methyl-6-propan-2-ylphenyl)-3-[(1-phenylcyclopentyl)methyl]urea
CID 14977537
1-[2,6-di(propan-2-yl)phenyl]-3-[(1-hydroxycyclopentyl)methyl]urea
CID 111103405
1,3-bis[2,6-di(propan-2-yl)phenyl]urea
CID 12058189
1-[2,6-di(propan-2-yl)phenyl]-3-(2-methylpropyl)urea
CID 3588413
1-[(2S)-2-amino-2-phenylethyl]-3-[2,6-di(propan-2-yl)phenyl]urea
CID 67941886
1-[2,6-di(propan-2-yl)phenyl]-3-[(1-pyridin-3-ylcyclopentyl)methyl]urea
CID 14977528
1-[2,6-di(propan-2-yl)phenyl]-3-octadecylurea
CID 10434973
1-[2,6-di(propan-2-yl)phenyl]-3-[[1-[4-(hydroxymethyl)phenyl]cyclopentyl]methyl]urea
CID 10476581
methyl 2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]acetate
CID 162651561
N-[2,6-di(propan-2-yl)phenyl]benzamide
CID 709320
2-chloro-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 2363774

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[(2-phenyl-1,3-dithiolan-2-yl)methyl]urea?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[(2-phenyl-1,3-dithiolan-2-yl)methyl]urea (CID 19781976) is 1-[2,6-di(propan-2-yl)phenyl]-3-[(2-phenyl-1,3-dithiolan-2-yl)methyl]urea.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-[(2-phenyl-1,3-dithiolan-2-yl)methyl]urea?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-[(2-phenyl-1,3-dithiolan-2-yl)methyl]urea is CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccccc2)SCCS1.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-[(2-phenyl-1,3-dithiolan-2-yl)methyl]urea?
The InChIKey is NEABRAMJDKOXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2OS2/c1-16(2)19-11-8-12-20(17(3)4)21(19)25-22(26)24-15-23(27-13-14-28-23)18-9-6-5-7-10-18/h5-12,16-17H,13-15H2,1-4H3,(H2,24,25,26).
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-[(2-phenyl-1,3-dithiolan-2-yl)methyl]urea?
1-[2,6-di(propan-2-yl)phenyl]-3-[(2-phenyl-1,3-dithiolan-2-yl)methyl]urea has a molecular weight of 414.64 g/mol, XLogP of 6.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-3-[(2-phenyl-1,3-dithiolan-2-yl)methyl]urea is sourced from PubChem (CID 19781976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).