1-[[4-(1-adamantyl)quinoline-2-carbonyl]amino]-3-(2,5-dichlorophenyl)thiourea

C27H26Cl2N4OS — CID 118713339

IUPAC1-[[4-(1-adamantyl)quinoline-2-carbonyl]amino]-3-(2,5-dichlorophenyl)thiourea
SMILESO=C(NNC(=S)Nc1cc(Cl)ccc1Cl)c1cc(C23CC4CC(CC(C4)C2)C3)c2ccccc2n1
InChIInChI=1S/C27H26Cl2N4OS/c28-18-5-6-21(29)23(10-18)31-26(35)33-32-25(34)24-11-20(19-3-1-2-4-22(19)30-24)27-12-15-7-16(13-27)9-17(8-15)14-27/h1-6,10-11,15-17H,7-9,12-14H2,(H,32,34)(H2,31,33,35)
InChIKeyYGHQQZLPQSXXQD-UHFFFAOYSA-N
MW525.51 g/mol
LogP6.64
Rot. Bonds3

About 1-[[4-(1-adamantyl)quinoline-2-carbonyl]amino]-3-(2,5-dichlorophenyl)thiourea

1-[[4-(1-adamantyl)quinoline-2-carbonyl]amino]-3-(2,5-dichlorophenyl)thiourea (PubChem CID 118713339) has the molecular formula C27H26Cl2N4OS and a molecular weight of 525.51 g/mol. Its IUPAC name is 1-[[4-(1-adamantyl)quinoline-2-carbonyl]amino]-3-(2,5-dichlorophenyl)thiourea.

Molecular Properties

Compound Name1-[[4-(1-adamantyl)quinoline-2-carbonyl]amino]-3-(2,5-dichlorophenyl)thiourea
PubChem CID118713339
Molecular FormulaC27H26Cl2N4OS
Molecular Weight525.51 g/mol
Exact Mass524.12
IUPAC Name1-[[4-(1-adamantyl)quinoline-2-carbonyl]amino]-3-(2,5-dichlorophenyl)thiourea
SMILESO=C(NNC(=S)Nc1cc(Cl)ccc1Cl)c1cc(C23CC4CC(CC(C4)C2)C3)c2ccccc2n1
InChIInChI=1S/C27H26Cl2N4OS/c28-18-5-6-21(29)23(10-18)31-26(35)33-32-25(34)24-11-20(19-3-1-2-4-22(19)30-24)27-12-15-7-16(13-27)9-17(8-15)14-27/h1-6,10-11,15-17H,7-9,12-14H2,(H,32,34)(H2,31,33,35)
InChIKeyYGHQQZLPQSXXQD-UHFFFAOYSA-N
XLogP6.64
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.51
LogP ≤ 56.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(1-adamantyl)quinoline-2-carbonyl]amino]-3-(2,5-dichlorophenyl)thiourea?
The IUPAC name of 1-[[4-(1-adamantyl)quinoline-2-carbonyl]amino]-3-(2,5-dichlorophenyl)thiourea (CID 118713339) is 1-[[4-(1-adamantyl)quinoline-2-carbonyl]amino]-3-(2,5-dichlorophenyl)thiourea.
What is the SMILES notation for 1-[[4-(1-adamantyl)quinoline-2-carbonyl]amino]-3-(2,5-dichlorophenyl)thiourea?
The canonical SMILES for 1-[[4-(1-adamantyl)quinoline-2-carbonyl]amino]-3-(2,5-dichlorophenyl)thiourea is O=C(NNC(=S)Nc1cc(Cl)ccc1Cl)c1cc(C23CC4CC(CC(C4)C2)C3)c2ccccc2n1.
What is the InChIKey of 1-[[4-(1-adamantyl)quinoline-2-carbonyl]amino]-3-(2,5-dichlorophenyl)thiourea?
The InChIKey is YGHQQZLPQSXXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N4OS/c28-18-5-6-21(29)23(10-18)31-26(35)33-32-25(34)24-11-20(19-3-1-2-4-22(19)30-24)27-12-15-7-16(13-27)9-17(8-15)14-27/h1-6,10-11,15-17H,7-9,12-14H2,(H,32,34)(H2,31,33,35).
What are the key properties of 1-[[4-(1-adamantyl)quinoline-2-carbonyl]amino]-3-(2,5-dichlorophenyl)thiourea?
1-[[4-(1-adamantyl)quinoline-2-carbonyl]amino]-3-(2,5-dichlorophenyl)thiourea has a molecular weight of 525.51 g/mol, XLogP of 6.64, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(1-adamantyl)quinoline-2-carbonyl]amino]-3-(2,5-dichlorophenyl)thiourea is sourced from PubChem (CID 118713339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).