N-acetyl-N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]acetamide

C19H21F6N3O2S — CID 102307608

IUPACN-acetyl-N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]acetamide
SMILESCC(=O)N(C(C)=O)[C@@H]1CCCC[C@H]1NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H21F6N3O2S/c1-10(29)28(11(2)30)16-6-4-3-5-15(16)27-17(31)26-14-8-12(18(20,21)22)7-13(9-14)19(23,24)25/h7-9,15-16H,3-6H2,1-2H3,(H2,26,27,31)/t15-,16-/m1/s1
InChIKeySRKYJVQJZPJPDW-HZPDHXFCSA-N
MW469.45 g/mol
LogP4.72
Rot. Bonds3

About N-acetyl-N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]acetamide

N-acetyl-N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]acetamide (PubChem CID 102307608) has the molecular formula C19H21F6N3O2S and a molecular weight of 469.45 g/mol. Its IUPAC name is N-acetyl-N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]acetamide.

Molecular Properties

Compound NameN-acetyl-N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]acetamide
PubChem CID102307608
Molecular FormulaC19H21F6N3O2S
Molecular Weight469.45 g/mol
Exact Mass469.13
IUPAC NameN-acetyl-N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]acetamide
SMILESCC(=O)N(C(C)=O)[C@@H]1CCCC[C@H]1NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H21F6N3O2S/c1-10(29)28(11(2)30)16-6-4-3-5-15(16)27-17(31)26-14-8-12(18(20,21)22)7-13(9-14)19(23,24)25/h7-9,15-16H,3-6H2,1-2H3,(H2,26,27,31)/t15-,16-/m1/s1
InChIKeySRKYJVQJZPJPDW-HZPDHXFCSA-N
XLogP4.72
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.45
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 N-acetyl-N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]acetamide?
The IUPAC name of N-acetyl-N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]acetamide (CID 102307608) is N-acetyl-N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]acetamide.
What is the SMILES notation for N-acetyl-N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]acetamide?
The canonical SMILES for N-acetyl-N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]acetamide is CC(=O)N(C(C)=O)[C@@H]1CCCC[C@H]1NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-acetyl-N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]acetamide?
The InChIKey is SRKYJVQJZPJPDW-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H21F6N3O2S/c1-10(29)28(11(2)30)16-6-4-3-5-15(16)27-17(31)26-14-8-12(18(20,21)22)7-13(9-14)19(23,24)25/h7-9,15-16H,3-6H2,1-2H3,(H2,26,27,31)/t15-,16-/m1/s1.
What are the key properties of N-acetyl-N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]acetamide?
N-acetyl-N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]acetamide has a molecular weight of 469.45 g/mol, XLogP of 4.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]acetamide is sourced from PubChem (CID 102307608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).