1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[1-(9H-fluoren-2-yl)ethenylamino]thiourea

C23H17ClF3N3S — CID 2438121

IUPAC1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[1-(9H-fluoren-2-yl)ethenylamino]thiourea
SMILESC=C(NNC(=S)Nc1cc(C(F)(F)F)ccc1Cl)c1ccc2c(c1)Cc1ccccc1-2
InChIInChI=1S/C23H17ClF3N3S/c1-13(14-6-8-19-16(10-14)11-15-4-2-3-5-18(15)19)29-30-22(31)28-21-12-17(23(25,26)27)7-9-20(21)24/h2-10,12,29H,1,11H2,(H2,28,30,31)
InChIKeyHEWCYDKSNSSXMV-UHFFFAOYSA-N
MW459.92 g/mol
LogP6.39
Rot. Bonds4

About 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[1-(9H-fluoren-2-yl)ethenylamino]thiourea

1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[1-(9H-fluoren-2-yl)ethenylamino]thiourea (PubChem CID 2438121) has the molecular formula C23H17ClF3N3S and a molecular weight of 459.92 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[1-(9H-fluoren-2-yl)ethenylamino]thiourea.

Molecular Properties

Compound Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[1-(9H-fluoren-2-yl)ethenylamino]thiourea
PubChem CID2438121
Molecular FormulaC23H17ClF3N3S
Molecular Weight459.92 g/mol
Exact Mass459.08
IUPAC Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[1-(9H-fluoren-2-yl)ethenylamino]thiourea
SMILESC=C(NNC(=S)Nc1cc(C(F)(F)F)ccc1Cl)c1ccc2c(c1)Cc1ccccc1-2
InChIInChI=1S/C23H17ClF3N3S/c1-13(14-6-8-19-16(10-14)11-15-4-2-3-5-18(15)19)29-30-22(31)28-21-12-17(23(25,26)27)7-9-20(21)24/h2-10,12,29H,1,11H2,(H2,28,30,31)
InChIKeyHEWCYDKSNSSXMV-UHFFFAOYSA-N
XLogP6.39
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.92
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-acetamido-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea
CID 22752085
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3,5-difluorophenyl)thiourea
CID 53488933
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-cyclohexylthiourea
CID 2731674
N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-4-methoxybenzamide
CID 1335728
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[[(5S)-3,3,5-trimethylcyclohexen-1-yl]amino]thiourea
CID 2426895
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2,4-dimethylphenyl)thiourea
CID 5025528
1-[(E)-1-(3-aminophenyl)ethylideneamino]-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea
CID 18290324
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(Z)-1-(4-cyanophenyl)ethylideneamino]thiourea
CID 6038260
N-[3-[2-chloro-5-(trifluoromethyl)anilino]-3-oxopropyl]benzamide
CID 17154442
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-phenylpropylideneamino)thiourea
CID 4134519
N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-3-cyclohexylpropanamide
CID 54787017
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]thiourea
CID 2324821

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[1-(9H-fluoren-2-yl)ethenylamino]thiourea?
The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[1-(9H-fluoren-2-yl)ethenylamino]thiourea (CID 2438121) is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[1-(9H-fluoren-2-yl)ethenylamino]thiourea.
What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[1-(9H-fluoren-2-yl)ethenylamino]thiourea?
The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[1-(9H-fluoren-2-yl)ethenylamino]thiourea is C=C(NNC(=S)Nc1cc(C(F)(F)F)ccc1Cl)c1ccc2c(c1)Cc1ccccc1-2.
What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[1-(9H-fluoren-2-yl)ethenylamino]thiourea?
The InChIKey is HEWCYDKSNSSXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3N3S/c1-13(14-6-8-19-16(10-14)11-15-4-2-3-5-18(15)19)29-30-22(31)28-21-12-17(23(25,26)27)7-9-20(21)24/h2-10,12,29H,1,11H2,(H2,28,30,31).
What are the key properties of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[1-(9H-fluoren-2-yl)ethenylamino]thiourea?
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[1-(9H-fluoren-2-yl)ethenylamino]thiourea has a molecular weight of 459.92 g/mol, XLogP of 6.39, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[1-(9H-fluoren-2-yl)ethenylamino]thiourea is sourced from PubChem (CID 2438121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).