1-[(1R,2R)-2-aminocyclohexyl]-3-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]thiourea

C26H35N5S — CID 135022129

IUPAC1-[(1R,2R)-2-aminocyclohexyl]-3-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]thiourea
SMILESC=CC1CN2CCC1C[C@H]2[C@@H](NC(=S)N[C@@H]1CCCC[C@H]1N)c1ccnc2ccccc12
InChIInChI=1S/C26H35N5S/c1-2-17-16-31-14-12-18(17)15-24(31)25(20-11-13-28-22-9-5-3-7-19(20)22)30-26(32)29-23-10-6-4-8-21(23)27/h2-3,5,7,9,11,13,17-18,21,23-25H,1,4,6,8,10,12,14-16,27H2,(H2,29,30,32)/t17?,18?,21-,23-,24+,25+/m1/s1
InChIKeyLHDSISASGSUGCB-KMAVAUBPSA-N
MW449.67 g/mol
LogP3.91
Rot. Bonds5

About 1-[(1R,2R)-2-aminocyclohexyl]-3-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]thiourea

1-[(1R,2R)-2-aminocyclohexyl]-3-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]thiourea (PubChem CID 135022129) has the molecular formula C26H35N5S and a molecular weight of 449.67 g/mol. Its IUPAC name is 1-[(1R,2R)-2-aminocyclohexyl]-3-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]thiourea.

Molecular Properties

Compound Name1-[(1R,2R)-2-aminocyclohexyl]-3-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]thiourea
PubChem CID135022129
Molecular FormulaC26H35N5S
Molecular Weight449.67 g/mol
Exact Mass449.26
IUPAC Name1-[(1R,2R)-2-aminocyclohexyl]-3-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]thiourea
SMILESC=CC1CN2CCC1C[C@H]2[C@@H](NC(=S)N[C@@H]1CCCC[C@H]1N)c1ccnc2ccccc12
InChIInChI=1S/C26H35N5S/c1-2-17-16-31-14-12-18(17)15-24(31)25(20-11-13-28-22-9-5-3-7-19(20)22)30-26(32)29-23-10-6-4-8-21(23)27/h2-3,5,7,9,11,13,17-18,21,23-25H,1,4,6,8,10,12,14-16,27H2,(H2,29,30,32)/t17?,18?,21-,23-,24+,25+/m1/s1
InChIKeyLHDSISASGSUGCB-KMAVAUBPSA-N
XLogP3.91
TPSA66.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.67
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(1R,2R)-2-aminocyclohexyl]-3-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]thiourea with MolForge

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Related Compounds

1-[(1S,2S)-2-aminocyclohexyl]-3-[(S)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea
CID 134832944
1-(2-aminocyclohexyl)-3-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]thiourea
CID 74429488
1-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-3-phenylthiourea
CID 101464009
1-[(R)-[(2R,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-3-[(1R)-2-hydroxy-1-phenylethyl]thiourea
CID 71474824
1-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]-3-[[(2R)-pyrrolidin-2-yl]methyl]thiourea
CID 146013605
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]thiourea
CID 59336221
N-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]benzamide
CID 177414834
N-[(S)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]benzamide
CID 154719240
(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol
CID 8350
(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol
CID 11320
(S)-[(4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
CID 25203360
(S)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanamine
CID 134838674

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R)-2-aminocyclohexyl]-3-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]thiourea?
The IUPAC name of 1-[(1R,2R)-2-aminocyclohexyl]-3-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]thiourea (CID 135022129) is 1-[(1R,2R)-2-aminocyclohexyl]-3-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]thiourea.
What is the SMILES notation for 1-[(1R,2R)-2-aminocyclohexyl]-3-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]thiourea?
The canonical SMILES for 1-[(1R,2R)-2-aminocyclohexyl]-3-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]thiourea is C=CC1CN2CCC1C[C@H]2[C@@H](NC(=S)N[C@@H]1CCCC[C@H]1N)c1ccnc2ccccc12.
What is the InChIKey of 1-[(1R,2R)-2-aminocyclohexyl]-3-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]thiourea?
The InChIKey is LHDSISASGSUGCB-KMAVAUBPSA-N. The full InChI is InChI=1S/C26H35N5S/c1-2-17-16-31-14-12-18(17)15-24(31)25(20-11-13-28-22-9-5-3-7-19(20)22)30-26(32)29-23-10-6-4-8-21(23)27/h2-3,5,7,9,11,13,17-18,21,23-25H,1,4,6,8,10,12,14-16,27H2,(H2,29,30,32)/t17?,18?,21-,23-,24+,25+/m1/s1.
What are the key properties of 1-[(1R,2R)-2-aminocyclohexyl]-3-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]thiourea?
1-[(1R,2R)-2-aminocyclohexyl]-3-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]thiourea has a molecular weight of 449.67 g/mol, XLogP of 3.91, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R)-2-aminocyclohexyl]-3-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]thiourea is sourced from PubChem (CID 135022129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).