1,1-dimethyl-3-(4-propan-2-ylphenyl)urea;triphenylstannyl acetate

C32H36N2O3Sn — CID 69278325

IUPAC1,1-dimethyl-3-(4-propan-2-ylphenyl)urea;triphenylstannyl acetate
SMILESCC(=O)O[Sn](c1ccccc1)(c1ccccc1)c1ccccc1.CC(C)c1ccc(NC(=O)N(C)C)cc1
InChIInChI=1S/C12H18N2O.3C6H5.C2H4O2.Sn/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4;3*1-2-4-6-5-3-1;1-2(3)4;/h5-9H,1-4H3,(H,13,15);3*1-5H;1H3,(H,3,4);/q;;;;;+1/p-1
InChIKeyRKHMRFBMKKTNAW-UHFFFAOYSA-M
MW615.36 g/mol
LogP5.12
Rot. Bonds6

About 1,1-dimethyl-3-(4-propan-2-ylphenyl)urea;triphenylstannyl acetate

1,1-dimethyl-3-(4-propan-2-ylphenyl)urea;triphenylstannyl acetate (PubChem CID 69278325) has the molecular formula C32H36N2O3Sn and a molecular weight of 615.36 g/mol. Its IUPAC name is 1,1-dimethyl-3-(4-propan-2-ylphenyl)urea;triphenylstannyl acetate.

Molecular Properties

Compound Name1,1-dimethyl-3-(4-propan-2-ylphenyl)urea;triphenylstannyl acetate
PubChem CID69278325
Molecular FormulaC32H36N2O3Sn
Molecular Weight615.36 g/mol
Exact Mass616.17
IUPAC Name1,1-dimethyl-3-(4-propan-2-ylphenyl)urea;triphenylstannyl acetate
SMILESCC(=O)O[Sn](c1ccccc1)(c1ccccc1)c1ccccc1.CC(C)c1ccc(NC(=O)N(C)C)cc1
InChIInChI=1S/C12H18N2O.3C6H5.C2H4O2.Sn/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4;3*1-2-4-6-5-3-1;1-2(3)4;/h5-9H,1-4H3,(H,13,15);3*1-5H;1H3,(H,3,4);/q;;;;;+1/p-1
InChIKeyRKHMRFBMKKTNAW-UHFFFAOYSA-M
XLogP5.12
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.36
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[1-[benzyl(methyl)amino]ethyl]phenyl]-1,1-dimethylurea
CID 13235912
1,1-dimethyl-3-(4-propan-2-ylphenyl)urea;1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea
CID 159194263
2-methyl-2-[methyl-[(4-propan-2-ylphenyl)carbamoyl]amino]propanoic acid
CID 62821086
1,1-dimethyl-3-[4-(1-oxo-1-phenylpropan-2-yl)oxyphenyl]urea
CID 13292214
2-(N-methylanilino)-2-phenyl-N-(4-propan-2-ylphenyl)acetamide
CID 4130020
bis(3-(5-tert-butyl-1,2-oxazol-3-yl)-1,1-dimethylurea);bis(1,1-dimethyl-3-(4-propan-2-ylphenyl)urea)
CID 67903624
1-benzyl-1-(2-hydroxyethyl)-3-(4-propan-2-ylphenyl)urea
CID 110896720
1-methoxy-3-(4-propan-2-ylphenyl)urea
CID 134178123
methyl 3-[benzyl-[(4-propan-2-ylphenyl)carbamoyl]amino]propanoate
CID 42698000
3-[propan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]propanoic acid
CID 61184948
acetic acid;cumene
CID 172767405
tert-butyl N-(4-propan-2-ylphenyl)carbamate
CID 10868278

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-(4-propan-2-ylphenyl)urea;triphenylstannyl acetate?
The IUPAC name of 1,1-dimethyl-3-(4-propan-2-ylphenyl)urea;triphenylstannyl acetate (CID 69278325) is 1,1-dimethyl-3-(4-propan-2-ylphenyl)urea;triphenylstannyl acetate.
What is the SMILES notation for 1,1-dimethyl-3-(4-propan-2-ylphenyl)urea;triphenylstannyl acetate?
The canonical SMILES for 1,1-dimethyl-3-(4-propan-2-ylphenyl)urea;triphenylstannyl acetate is CC(=O)O[Sn](c1ccccc1)(c1ccccc1)c1ccccc1.CC(C)c1ccc(NC(=O)N(C)C)cc1.
What is the InChIKey of 1,1-dimethyl-3-(4-propan-2-ylphenyl)urea;triphenylstannyl acetate?
The InChIKey is RKHMRFBMKKTNAW-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H18N2O.3C6H5.C2H4O2.Sn/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4;3*1-2-4-6-5-3-1;1-2(3)4;/h5-9H,1-4H3,(H,13,15);3*1-5H;1H3,(H,3,4);/q;;;;;+1/p-1.
What are the key properties of 1,1-dimethyl-3-(4-propan-2-ylphenyl)urea;triphenylstannyl acetate?
1,1-dimethyl-3-(4-propan-2-ylphenyl)urea;triphenylstannyl acetate has a molecular weight of 615.36 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-(4-propan-2-ylphenyl)urea;triphenylstannyl acetate is sourced from PubChem (CID 69278325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).