1-[(2R)-2-[(1S)-1-amino-2,3-dihydro-1H-inden-2-yl]butyl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea

C22H23F6N3S — CID 134201498

IUPAC1-[(2R)-2-[(1S)-1-amino-2,3-dihydro-1H-inden-2-yl]butyl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea
SMILESCC[C@@H](CNC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1Cc2ccccc2[C@H]1N
InChIInChI=1S/C22H23F6N3S/c1-2-12(18-7-13-5-3-4-6-17(13)19(18)29)11-30-20(32)31-16-9-14(21(23,24)25)8-15(10-16)22(26,27)28/h3-6,8-10,12,18-19H,2,7,11,29H2,1H3,(H2,30,31,32)/t12-,18?,19+/m0/s1
InChIKeyKCAOSWPOZIUOFC-NTUDLEHASA-N
MW475.50 g/mol
LogP5.91
Rot. Bonds5

About 1-[(2R)-2-[(1S)-1-amino-2,3-dihydro-1H-inden-2-yl]butyl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea

1-[(2R)-2-[(1S)-1-amino-2,3-dihydro-1H-inden-2-yl]butyl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea (PubChem CID 134201498) has the molecular formula C22H23F6N3S and a molecular weight of 475.50 g/mol. Its IUPAC name is 1-[(2R)-2-[(1S)-1-amino-2,3-dihydro-1H-inden-2-yl]butyl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(2R)-2-[(1S)-1-amino-2,3-dihydro-1H-inden-2-yl]butyl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea
PubChem CID134201498
Molecular FormulaC22H23F6N3S
Molecular Weight475.50 g/mol
Exact Mass475.15
IUPAC Name1-[(2R)-2-[(1S)-1-amino-2,3-dihydro-1H-inden-2-yl]butyl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea
SMILESCC[C@@H](CNC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1Cc2ccccc2[C@H]1N
InChIInChI=1S/C22H23F6N3S/c1-2-12(18-7-13-5-3-4-6-17(13)19(18)29)11-30-20(32)31-16-9-14(21(23,24)25)8-15(10-16)22(26,27)28/h3-6,8-10,12,18-19H,2,7,11,29H2,1H3,(H2,30,31,32)/t12-,18?,19+/m0/s1
InChIKeyKCAOSWPOZIUOFC-NTUDLEHASA-N
XLogP5.91
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.50
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(2R)-2-[(1S)-1-amino-2,3-dihydro-1H-inden-2-yl]butyl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[(1S)-1-amino-2,3-dihydro-1H-inden-2-yl]butyl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[(2R)-2-[(1S)-1-amino-2,3-dihydro-1H-inden-2-yl]butyl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea (CID 134201498) is 1-[(2R)-2-[(1S)-1-amino-2,3-dihydro-1H-inden-2-yl]butyl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(2R)-2-[(1S)-1-amino-2,3-dihydro-1H-inden-2-yl]butyl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[(2R)-2-[(1S)-1-amino-2,3-dihydro-1H-inden-2-yl]butyl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea is CC[C@@H](CNC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1Cc2ccccc2[C@H]1N.
What is the InChIKey of 1-[(2R)-2-[(1S)-1-amino-2,3-dihydro-1H-inden-2-yl]butyl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea?
The InChIKey is KCAOSWPOZIUOFC-NTUDLEHASA-N. The full InChI is InChI=1S/C22H23F6N3S/c1-2-12(18-7-13-5-3-4-6-17(13)19(18)29)11-30-20(32)31-16-9-14(21(23,24)25)8-15(10-16)22(26,27)28/h3-6,8-10,12,18-19H,2,7,11,29H2,1H3,(H2,30,31,32)/t12-,18?,19+/m0/s1.
What are the key properties of 1-[(2R)-2-[(1S)-1-amino-2,3-dihydro-1H-inden-2-yl]butyl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea?
1-[(2R)-2-[(1S)-1-amino-2,3-dihydro-1H-inden-2-yl]butyl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea has a molecular weight of 475.50 g/mol, XLogP of 5.91, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[(1S)-1-amino-2,3-dihydro-1H-inden-2-yl]butyl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 134201498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).