1-[(Z)-(2-phenyl-1H-indol-3-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea

C23H17F3N4S — CID 136746274

IUPAC1-[(Z)-(2-phenyl-1H-indol-3-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1ccccc1NC(=S)N/N=C\c1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C23H17F3N4S/c24-23(25,26)18-11-5-7-13-20(18)29-22(31)30-27-14-17-16-10-4-6-12-19(16)28-21(17)15-8-2-1-3-9-15/h1-14,28H,(H2,29,30,31)/b27-14-
InChIKeyQCPSHYHTHRMICA-VYYCAZPPSA-N
MW438.48 g/mol
LogP6.17
Rot. Bonds4

About 1-[(Z)-(2-phenyl-1H-indol-3-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea

1-[(Z)-(2-phenyl-1H-indol-3-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea (PubChem CID 136746274) has the molecular formula C23H17F3N4S and a molecular weight of 438.48 g/mol. Its IUPAC name is 1-[(Z)-(2-phenyl-1H-indol-3-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(Z)-(2-phenyl-1H-indol-3-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
PubChem CID136746274
Molecular FormulaC23H17F3N4S
Molecular Weight438.48 g/mol
Exact Mass438.11
IUPAC Name1-[(Z)-(2-phenyl-1H-indol-3-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1ccccc1NC(=S)N/N=C\c1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C23H17F3N4S/c24-23(25,26)18-11-5-7-13-20(18)29-22(31)30-27-14-17-16-10-4-6-12-19(16)28-21(17)15-8-2-1-3-9-15/h1-14,28H,(H2,29,30,31)/b27-14-
InChIKeyQCPSHYHTHRMICA-VYYCAZPPSA-N
XLogP6.17
TPSA52.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.48
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_I(3)', 'substructure': 'N/A'}, {'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

1-[(Z)-benzylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 7934396
1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 7934459
1-[(E)-[2-(4-chlorophenyl)-1H-indol-3-yl]methylideneamino]-3-(2-methoxyphenyl)thiourea
CID 135713209
1-cyclohexyl-3-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]thiourea
CID 135758726
1-[(Z)-(2-chlorophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 7934399
4-[(Z)-[[2-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]benzoic acid
CID 6016961
1-[(Z)-pyridin-4-ylmethylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 7949163
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]thiourea
CID 135798596
N-(4-methylphenyl)-N'-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]oxamide
CID 135785163
1-[(E)-[2-(4-bromophenyl)-1H-indol-3-yl]methylideneamino]-3-[4-(dimethylamino)phenyl]thiourea
CID 137333629
N-[4-[(Z)-[[2-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]phenyl]acetamide
CID 7937343
1-[4-(dimethylamino)phenyl]-3-[(E)-[2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]methylideneamino]thiourea
CID 137333658

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(2-phenyl-1H-indol-3-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[(Z)-(2-phenyl-1H-indol-3-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea (CID 136746274) is 1-[(Z)-(2-phenyl-1H-indol-3-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(Z)-(2-phenyl-1H-indol-3-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[(Z)-(2-phenyl-1H-indol-3-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea is FC(F)(F)c1ccccc1NC(=S)N/N=C\c1c(-c2ccccc2)[nH]c2ccccc12.
What is the InChIKey of 1-[(Z)-(2-phenyl-1H-indol-3-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea?
The InChIKey is QCPSHYHTHRMICA-VYYCAZPPSA-N. The full InChI is InChI=1S/C23H17F3N4S/c24-23(25,26)18-11-5-7-13-20(18)29-22(31)30-27-14-17-16-10-4-6-12-19(16)28-21(17)15-8-2-1-3-9-15/h1-14,28H,(H2,29,30,31)/b27-14-.
What are the key properties of 1-[(Z)-(2-phenyl-1H-indol-3-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea?
1-[(Z)-(2-phenyl-1H-indol-3-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea has a molecular weight of 438.48 g/mol, XLogP of 6.17, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(2-phenyl-1H-indol-3-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 136746274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).