3-(3-chlorophenyl)-1-[(1R,2R)-2-methylcyclohexyl]-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea

C27H36ClN3S — CID 129430554

IUPAC3-(3-chlorophenyl)-1-[(1R,2R)-2-methylcyclohexyl]-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea
SMILESCCCN1CCCc2cc(CN(C(=S)Nc3cccc(Cl)c3)[C@@H]3CCCC[C@H]3C)ccc21
InChIInChI=1S/C27H36ClN3S/c1-3-15-30-16-7-9-22-17-21(13-14-26(22)30)19-31(25-12-5-4-8-20(25)2)27(32)29-24-11-6-10-23(28)18-24/h6,10-11,13-14,17-18,20,25H,3-5,7-9,12,15-16,19H2,1-2H3,(H,29,32)/t20-,25-/m1/s1
InChIKeyWCAYXVXQTLSIOK-CJFMBICVSA-N
MW470.13 g/mol
LogP7.28
Rot. Bonds6

About 3-(3-chlorophenyl)-1-[(1R,2R)-2-methylcyclohexyl]-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea

3-(3-chlorophenyl)-1-[(1R,2R)-2-methylcyclohexyl]-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea (PubChem CID 129430554) has the molecular formula C27H36ClN3S and a molecular weight of 470.13 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-[(1R,2R)-2-methylcyclohexyl]-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1-[(1R,2R)-2-methylcyclohexyl]-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea
PubChem CID129430554
Molecular FormulaC27H36ClN3S
Molecular Weight470.13 g/mol
Exact Mass469.23
IUPAC Name3-(3-chlorophenyl)-1-[(1R,2R)-2-methylcyclohexyl]-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea
SMILESCCCN1CCCc2cc(CN(C(=S)Nc3cccc(Cl)c3)[C@@H]3CCCC[C@H]3C)ccc21
InChIInChI=1S/C27H36ClN3S/c1-3-15-30-16-7-9-22-17-21(13-14-26(22)30)19-31(25-12-5-4-8-20(25)2)27(32)29-24-11-6-10-23(28)18-24/h6,10-11,13-14,17-18,20,25H,3-5,7-9,12,15-16,19H2,1-2H3,(H,29,32)/t20-,25-/m1/s1
InChIKeyWCAYXVXQTLSIOK-CJFMBICVSA-N
XLogP7.28
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.13
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-[(1R,2R)-2-methylcyclohexyl]-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea?
The IUPAC name of 3-(3-chlorophenyl)-1-[(1R,2R)-2-methylcyclohexyl]-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea (CID 129430554) is 3-(3-chlorophenyl)-1-[(1R,2R)-2-methylcyclohexyl]-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea.
What is the SMILES notation for 3-(3-chlorophenyl)-1-[(1R,2R)-2-methylcyclohexyl]-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea?
The canonical SMILES for 3-(3-chlorophenyl)-1-[(1R,2R)-2-methylcyclohexyl]-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea is CCCN1CCCc2cc(CN(C(=S)Nc3cccc(Cl)c3)[C@@H]3CCCC[C@H]3C)ccc21.
What is the InChIKey of 3-(3-chlorophenyl)-1-[(1R,2R)-2-methylcyclohexyl]-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea?
The InChIKey is WCAYXVXQTLSIOK-CJFMBICVSA-N. The full InChI is InChI=1S/C27H36ClN3S/c1-3-15-30-16-7-9-22-17-21(13-14-26(22)30)19-31(25-12-5-4-8-20(25)2)27(32)29-24-11-6-10-23(28)18-24/h6,10-11,13-14,17-18,20,25H,3-5,7-9,12,15-16,19H2,1-2H3,(H,29,32)/t20-,25-/m1/s1.
What are the key properties of 3-(3-chlorophenyl)-1-[(1R,2R)-2-methylcyclohexyl]-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea?
3-(3-chlorophenyl)-1-[(1R,2R)-2-methylcyclohexyl]-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea has a molecular weight of 470.13 g/mol, XLogP of 7.28, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1-[(1R,2R)-2-methylcyclohexyl]-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea is sourced from PubChem (CID 129430554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).