O-[[(5R,6R)-5-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-6-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl]] N,N-dimethylcarbamothioate

C26H31Cl2N3O2S — CID 14822172

IUPACO-[[(5R,6R)-5-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-6-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl]] N,N-dimethylcarbamothioate
SMILESCN(C)C(=S)Oc1cccc2c1CC[C@@H](N1CCCC1)[C@@H]2N(C)C(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H31Cl2N3O2S/c1-29(2)26(34)33-23-8-6-7-19-18(23)10-12-22(31-13-4-5-14-31)25(19)30(3)24(32)16-17-9-11-20(27)21(28)15-17/h6-9,11,15,22,25H,4-5,10,12-14,16H2,1-3H3/t22-,25-/m1/s1
InChIKeyKKFYIKCMCXIJHJ-RCZVLFRGSA-N
MW520.53 g/mol
LogP5.37
Rot. Bonds5

About O-[[(5R,6R)-5-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-6-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl]] N,N-dimethylcarbamothioate

O-[[(5R,6R)-5-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-6-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl]] N,N-dimethylcarbamothioate (PubChem CID 14822172) has the molecular formula C26H31Cl2N3O2S and a molecular weight of 520.53 g/mol. Its IUPAC name is O-[[(5R,6R)-5-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-6-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl]] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameO-[[(5R,6R)-5-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-6-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl]] N,N-dimethylcarbamothioate
PubChem CID14822172
Molecular FormulaC26H31Cl2N3O2S
Molecular Weight520.53 g/mol
Exact Mass519.15
IUPAC NameO-[[(5R,6R)-5-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-6-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl]] N,N-dimethylcarbamothioate
SMILESCN(C)C(=S)Oc1cccc2c1CC[C@@H](N1CCCC1)[C@@H]2N(C)C(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H31Cl2N3O2S/c1-29(2)26(34)33-23-8-6-7-19-18(23)10-12-22(31-13-4-5-14-31)25(19)30(3)24(32)16-17-9-11-20(27)21(28)15-17/h6-9,11,15,22,25H,4-5,10,12-14,16H2,1-3H3/t22-,25-/m1/s1
InChIKeyKKFYIKCMCXIJHJ-RCZVLFRGSA-N
XLogP5.37
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.53
LogP ≤ 55.37
H-Bond Donors ≤ 50
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 O-[[(5R,6R)-5-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-6-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl]] N,N-dimethylcarbamothioate?
The IUPAC name of O-[[(5R,6R)-5-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-6-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl]] N,N-dimethylcarbamothioate (CID 14822172) is O-[[(5R,6R)-5-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-6-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl]] N,N-dimethylcarbamothioate.
What is the SMILES notation for O-[[(5R,6R)-5-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-6-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl]] N,N-dimethylcarbamothioate?
The canonical SMILES for O-[[(5R,6R)-5-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-6-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl]] N,N-dimethylcarbamothioate is CN(C)C(=S)Oc1cccc2c1CC[C@@H](N1CCCC1)[C@@H]2N(C)C(=O)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of O-[[(5R,6R)-5-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-6-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl]] N,N-dimethylcarbamothioate?
The InChIKey is KKFYIKCMCXIJHJ-RCZVLFRGSA-N. The full InChI is InChI=1S/C26H31Cl2N3O2S/c1-29(2)26(34)33-23-8-6-7-19-18(23)10-12-22(31-13-4-5-14-31)25(19)30(3)24(32)16-17-9-11-20(27)21(28)15-17/h6-9,11,15,22,25H,4-5,10,12-14,16H2,1-3H3/t22-,25-/m1/s1.
What are the key properties of O-[[(5R,6R)-5-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-6-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl]] N,N-dimethylcarbamothioate?
O-[[(5R,6R)-5-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-6-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl]] N,N-dimethylcarbamothioate has a molecular weight of 520.53 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[[(5R,6R)-5-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-6-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl]] N,N-dimethylcarbamothioate is sourced from PubChem (CID 14822172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).