1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]thiourea

C25H27ClF3N5S — CID 23027701

IUPAC1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]thiourea
SMILESCN(C)c1cc(NC2CCC(NC(=S)Nc3ccc(Cl)cc3C(F)(F)F)CC2)nc2ccccc12
InChIInChI=1S/C25H27ClF3N5S/c1-34(2)22-14-23(32-20-6-4-3-5-18(20)22)30-16-8-10-17(11-9-16)31-24(35)33-21-12-7-15(26)13-19(21)25(27,28)29/h3-7,12-14,16-17H,8-11H2,1-2H3,(H,30,32)(H2,31,33,35)
InChIKeyVAAWVFOIUHZHBJ-UHFFFAOYSA-N
MW522.04 g/mol
LogP6.68
Rot. Bonds5

About 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]thiourea

1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]thiourea (PubChem CID 23027701) has the molecular formula C25H27ClF3N5S and a molecular weight of 522.04 g/mol. Its IUPAC name is 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]thiourea.

Molecular Properties

Compound Name1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]thiourea
PubChem CID23027701
Molecular FormulaC25H27ClF3N5S
Molecular Weight522.04 g/mol
Exact Mass521.16
IUPAC Name1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]thiourea
SMILESCN(C)c1cc(NC2CCC(NC(=S)Nc3ccc(Cl)cc3C(F)(F)F)CC2)nc2ccccc12
InChIInChI=1S/C25H27ClF3N5S/c1-34(2)22-14-23(32-20-6-4-3-5-18(20)22)30-16-8-10-17(11-9-16)31-24(35)33-21-12-7-15(26)13-19(21)25(27,28)29/h3-7,12-14,16-17H,8-11H2,1-2H3,(H,30,32)(H2,31,33,35)
InChIKeyVAAWVFOIUHZHBJ-UHFFFAOYSA-N
XLogP6.68
TPSA52.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.04
LogP ≤ 56.68
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-[4-chloro-2-(trifluoromethyl)phenyl]-3-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]thiourea?
The IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]thiourea (CID 23027701) is 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]thiourea.
What is the SMILES notation for 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]thiourea?
The canonical SMILES for 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]thiourea is CN(C)c1cc(NC2CCC(NC(=S)Nc3ccc(Cl)cc3C(F)(F)F)CC2)nc2ccccc12.
What is the InChIKey of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]thiourea?
The InChIKey is VAAWVFOIUHZHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF3N5S/c1-34(2)22-14-23(32-20-6-4-3-5-18(20)22)30-16-8-10-17(11-9-16)31-24(35)33-21-12-7-15(26)13-19(21)25(27,28)29/h3-7,12-14,16-17H,8-11H2,1-2H3,(H,30,32)(H2,31,33,35).
What are the key properties of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]thiourea?
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]thiourea has a molecular weight of 522.04 g/mol, XLogP of 6.68, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]thiourea is sourced from PubChem (CID 23027701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).