1-[2-[2-(2,4-dichlorophenyl)ethyl]-1,3-dioxoisoindol-5-yl]-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)thiourea

C27H29Cl2N3O2S — CID 22285013

IUPAC1-[2-[2-(2,4-dichlorophenyl)ethyl]-1,3-dioxoisoindol-5-yl]-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)thiourea
SMILESCC1C(NC(=S)Nc2ccc3c(c2)C(=O)N(CCc2ccc(Cl)cc2Cl)C3=O)CC2CC1C2(C)C
InChIInChI=1S/C27H29Cl2N3O2S/c1-14-21-10-16(27(21,2)3)11-23(14)31-26(35)30-18-6-7-19-20(13-18)25(34)32(24(19)33)9-8-15-4-5-17(28)12-22(15)29/h4-7,12-14,16,21,23H,8-11H2,1-3H3,(H2,30,31,35)
InChIKeyVOXLDJZCMIIZDP-UHFFFAOYSA-N
MW530.52 g/mol
LogP6.19
Rot. Bonds5

About 1-[2-[2-(2,4-dichlorophenyl)ethyl]-1,3-dioxoisoindol-5-yl]-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)thiourea

1-[2-[2-(2,4-dichlorophenyl)ethyl]-1,3-dioxoisoindol-5-yl]-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)thiourea (PubChem CID 22285013) has the molecular formula C27H29Cl2N3O2S and a molecular weight of 530.52 g/mol. Its IUPAC name is 1-[2-[2-(2,4-dichlorophenyl)ethyl]-1,3-dioxoisoindol-5-yl]-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)thiourea.

Molecular Properties

Compound Name1-[2-[2-(2,4-dichlorophenyl)ethyl]-1,3-dioxoisoindol-5-yl]-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)thiourea
PubChem CID22285013
Molecular FormulaC27H29Cl2N3O2S
Molecular Weight530.52 g/mol
Exact Mass529.14
IUPAC Name1-[2-[2-(2,4-dichlorophenyl)ethyl]-1,3-dioxoisoindol-5-yl]-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)thiourea
SMILESCC1C(NC(=S)Nc2ccc3c(c2)C(=O)N(CCc2ccc(Cl)cc2Cl)C3=O)CC2CC1C2(C)C
InChIInChI=1S/C27H29Cl2N3O2S/c1-14-21-10-16(27(21,2)3)11-23(14)31-26(35)30-18-6-7-19-20(13-18)25(34)32(24(19)33)9-8-15-4-5-17(28)12-22(15)29/h4-7,12-14,16,21,23H,8-11H2,1-3H3,(H2,30,31,35)
InChIKeyVOXLDJZCMIIZDP-UHFFFAOYSA-N
XLogP6.19
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.52
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2,4-dichlorophenyl)ethyl]-1,3-dioxoisoindol-5-yl]-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)thiourea?
The IUPAC name of 1-[2-[2-(2,4-dichlorophenyl)ethyl]-1,3-dioxoisoindol-5-yl]-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)thiourea (CID 22285013) is 1-[2-[2-(2,4-dichlorophenyl)ethyl]-1,3-dioxoisoindol-5-yl]-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)thiourea.
What is the SMILES notation for 1-[2-[2-(2,4-dichlorophenyl)ethyl]-1,3-dioxoisoindol-5-yl]-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)thiourea?
The canonical SMILES for 1-[2-[2-(2,4-dichlorophenyl)ethyl]-1,3-dioxoisoindol-5-yl]-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)thiourea is CC1C(NC(=S)Nc2ccc3c(c2)C(=O)N(CCc2ccc(Cl)cc2Cl)C3=O)CC2CC1C2(C)C.
What is the InChIKey of 1-[2-[2-(2,4-dichlorophenyl)ethyl]-1,3-dioxoisoindol-5-yl]-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)thiourea?
The InChIKey is VOXLDJZCMIIZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N3O2S/c1-14-21-10-16(27(21,2)3)11-23(14)31-26(35)30-18-6-7-19-20(13-18)25(34)32(24(19)33)9-8-15-4-5-17(28)12-22(15)29/h4-7,12-14,16,21,23H,8-11H2,1-3H3,(H2,30,31,35).
What are the key properties of 1-[2-[2-(2,4-dichlorophenyl)ethyl]-1,3-dioxoisoindol-5-yl]-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)thiourea?
1-[2-[2-(2,4-dichlorophenyl)ethyl]-1,3-dioxoisoindol-5-yl]-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)thiourea has a molecular weight of 530.52 g/mol, XLogP of 6.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2,4-dichlorophenyl)ethyl]-1,3-dioxoisoindol-5-yl]-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)thiourea is sourced from PubChem (CID 22285013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).