1-[(4-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(2,2,2-trifluoroethyl)thiourea

C12H12F3N3OS — CID 91942784

IUPAC1-[(4-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(2,2,2-trifluoroethyl)thiourea
SMILESOc1cccc2c1CCC2=NNC(=S)NCC(F)(F)F
InChIInChI=1S/C12H12F3N3OS/c13-12(14,15)6-16-11(20)18-17-9-5-4-8-7(9)2-1-3-10(8)19/h1-3,19H,4-6H2,(H2,16,18,20)
InChIKeyNAMXSMFPRSRATE-UHFFFAOYSA-N
MW303.31 g/mol
LogP2.07
Rot. Bonds2

About 1-[(4-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(2,2,2-trifluoroethyl)thiourea

1-[(4-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(2,2,2-trifluoroethyl)thiourea (PubChem CID 91942784) has the molecular formula C12H12F3N3OS and a molecular weight of 303.31 g/mol. Its IUPAC name is 1-[(4-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(2,2,2-trifluoroethyl)thiourea.

Molecular Properties

Compound Name1-[(4-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(2,2,2-trifluoroethyl)thiourea
PubChem CID91942784
Molecular FormulaC12H12F3N3OS
Molecular Weight303.31 g/mol
Exact Mass303.07
IUPAC Name1-[(4-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(2,2,2-trifluoroethyl)thiourea
SMILESOc1cccc2c1CCC2=NNC(=S)NCC(F)(F)F
InChIInChI=1S/C12H12F3N3OS/c13-12(14,15)6-16-11(20)18-17-9-5-4-8-7(9)2-1-3-10(8)19/h1-3,19H,4-6H2,(H2,16,18,20)
InChIKeyNAMXSMFPRSRATE-UHFFFAOYSA-N
XLogP2.07
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

CID 135445538
CID 135445538
CID 135474199
CID 135474199
CID 135445540
CID 135445540
CID 2798235
CID 2798235
CID 154933025
CID 154933025
CID 154933042
CID 154933042
CID 135410212
CID 135410212
CID 139086711
CID 139086711
CID 139087298
CID 139087298
CID 2798237
CID 2798237
CID 94798955
CID 94798955
CID 135612282
CID 135612282

Frequently Asked Questions

What is the IUPAC name of 1-[(4-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(2,2,2-trifluoroethyl)thiourea?
The IUPAC name of 1-[(4-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(2,2,2-trifluoroethyl)thiourea (CID 91942784) is 1-[(4-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(2,2,2-trifluoroethyl)thiourea.
What is the SMILES notation for 1-[(4-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(2,2,2-trifluoroethyl)thiourea?
The canonical SMILES for 1-[(4-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(2,2,2-trifluoroethyl)thiourea is Oc1cccc2c1CCC2=NNC(=S)NCC(F)(F)F.
What is the InChIKey of 1-[(4-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(2,2,2-trifluoroethyl)thiourea?
The InChIKey is NAMXSMFPRSRATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3OS/c13-12(14,15)6-16-11(20)18-17-9-5-4-8-7(9)2-1-3-10(8)19/h1-3,19H,4-6H2,(H2,16,18,20).
What are the key properties of 1-[(4-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(2,2,2-trifluoroethyl)thiourea?
1-[(4-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(2,2,2-trifluoroethyl)thiourea has a molecular weight of 303.31 g/mol, XLogP of 2.07, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(2,2,2-trifluoroethyl)thiourea is sourced from PubChem (CID 91942784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).