1-[3-[2-(2,4-dichlorophenyl)ethyl]-2,4-dioxo-1H-quinazolin-7-yl]-3-[(1R,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]thiourea

C27H30Cl2N4O2S — CID 87509399

IUPAC1-[3-[2-(2,4-dichlorophenyl)ethyl]-2,4-dioxo-1H-quinazolin-7-yl]-3-[(1R,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]thiourea
SMILESC[C@H]1[C@@H](NC(=S)Nc2ccc3c(=O)n(CCc4ccc(Cl)cc4Cl)c(=O)[nH]c3c2)C[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C27H30Cl2N4O2S/c1-14-20-10-16(27(20,2)3)11-22(14)31-25(36)30-18-6-7-19-23(13-18)32-26(35)33(24(19)34)9-8-15-4-5-17(28)12-21(15)29/h4-7,12-14,16,20,22H,8-11H2,1-3H3,(H,32,35)(H2,30,31,36)/t14-,16+,20-,22+/m1/s1
InChIKeyMVDLQUQTSVGZBF-JEYQKGAJSA-N
MW545.54 g/mol
LogP5.60
Rot. Bonds5

About 1-[3-[2-(2,4-dichlorophenyl)ethyl]-2,4-dioxo-1H-quinazolin-7-yl]-3-[(1R,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]thiourea

1-[3-[2-(2,4-dichlorophenyl)ethyl]-2,4-dioxo-1H-quinazolin-7-yl]-3-[(1R,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]thiourea (PubChem CID 87509399) has the molecular formula C27H30Cl2N4O2S and a molecular weight of 545.54 g/mol. Its IUPAC name is 1-[3-[2-(2,4-dichlorophenyl)ethyl]-2,4-dioxo-1H-quinazolin-7-yl]-3-[(1R,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]thiourea.

Molecular Properties

Compound Name1-[3-[2-(2,4-dichlorophenyl)ethyl]-2,4-dioxo-1H-quinazolin-7-yl]-3-[(1R,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]thiourea
PubChem CID87509399
Molecular FormulaC27H30Cl2N4O2S
Molecular Weight545.54 g/mol
Exact Mass544.15
IUPAC Name1-[3-[2-(2,4-dichlorophenyl)ethyl]-2,4-dioxo-1H-quinazolin-7-yl]-3-[(1R,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]thiourea
SMILESC[C@H]1[C@@H](NC(=S)Nc2ccc3c(=O)n(CCc4ccc(Cl)cc4Cl)c(=O)[nH]c3c2)C[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C27H30Cl2N4O2S/c1-14-20-10-16(27(20,2)3)11-22(14)31-25(36)30-18-6-7-19-23(13-18)32-26(35)33(24(19)34)9-8-15-4-5-17(28)12-21(15)29/h4-7,12-14,16,20,22H,8-11H2,1-3H3,(H,32,35)(H2,30,31,36)/t14-,16+,20-,22+/m1/s1
InChIKeyMVDLQUQTSVGZBF-JEYQKGAJSA-N
XLogP5.60
TPSA78.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.54
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(2,4-dichlorophenyl)ethyl]-2,4-dioxo-1H-quinazolin-7-yl]-3-[(1R,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]thiourea?
The IUPAC name of 1-[3-[2-(2,4-dichlorophenyl)ethyl]-2,4-dioxo-1H-quinazolin-7-yl]-3-[(1R,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]thiourea (CID 87509399) is 1-[3-[2-(2,4-dichlorophenyl)ethyl]-2,4-dioxo-1H-quinazolin-7-yl]-3-[(1R,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]thiourea.
What is the SMILES notation for 1-[3-[2-(2,4-dichlorophenyl)ethyl]-2,4-dioxo-1H-quinazolin-7-yl]-3-[(1R,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]thiourea?
The canonical SMILES for 1-[3-[2-(2,4-dichlorophenyl)ethyl]-2,4-dioxo-1H-quinazolin-7-yl]-3-[(1R,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]thiourea is C[C@H]1[C@@H](NC(=S)Nc2ccc3c(=O)n(CCc4ccc(Cl)cc4Cl)c(=O)[nH]c3c2)C[C@@H]2C[C@H]1C2(C)C.
What is the InChIKey of 1-[3-[2-(2,4-dichlorophenyl)ethyl]-2,4-dioxo-1H-quinazolin-7-yl]-3-[(1R,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]thiourea?
The InChIKey is MVDLQUQTSVGZBF-JEYQKGAJSA-N. The full InChI is InChI=1S/C27H30Cl2N4O2S/c1-14-20-10-16(27(20,2)3)11-22(14)31-25(36)30-18-6-7-19-23(13-18)32-26(35)33(24(19)34)9-8-15-4-5-17(28)12-21(15)29/h4-7,12-14,16,20,22H,8-11H2,1-3H3,(H,32,35)(H2,30,31,36)/t14-,16+,20-,22+/m1/s1.
What are the key properties of 1-[3-[2-(2,4-dichlorophenyl)ethyl]-2,4-dioxo-1H-quinazolin-7-yl]-3-[(1R,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]thiourea?
1-[3-[2-(2,4-dichlorophenyl)ethyl]-2,4-dioxo-1H-quinazolin-7-yl]-3-[(1R,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]thiourea has a molecular weight of 545.54 g/mol, XLogP of 5.60, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(2,4-dichlorophenyl)ethyl]-2,4-dioxo-1H-quinazolin-7-yl]-3-[(1R,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]thiourea is sourced from PubChem (CID 87509399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).