1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-[3-(trifluoromethyl)phenyl]thiourea

C19H21F3N4S — CID 135967846

IUPAC1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCCc1c(C)[nH]c2c1/C(=N/NC(=S)Nc1cccc(C(F)(F)F)c1)CCC2
InChIInChI=1S/C19H21F3N4S/c1-3-14-11(2)23-15-8-5-9-16(17(14)15)25-26-18(27)24-13-7-4-6-12(10-13)19(20,21)22/h4,6-7,10,23H,3,5,8-9H2,1-2H3,(H2,24,26,27)/b25-16+
InChIKeyJCUCSPHKZWJLFC-PCLIKHOPSA-N
MW394.47 g/mol
LogP4.93
Rot. Bonds3

About 1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-[3-(trifluoromethyl)phenyl]thiourea

1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 135967846) has the molecular formula C19H21F3N4S and a molecular weight of 394.47 g/mol. Its IUPAC name is 1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID135967846
Molecular FormulaC19H21F3N4S
Molecular Weight394.47 g/mol
Exact Mass394.14
IUPAC Name1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCCc1c(C)[nH]c2c1/C(=N/NC(=S)Nc1cccc(C(F)(F)F)c1)CCC2
InChIInChI=1S/C19H21F3N4S/c1-3-14-11(2)23-15-8-5-9-16(17(14)15)25-26-18(27)24-13-7-4-6-12(10-13)19(20,21)22/h4,6-7,10,23H,3,5,8-9H2,1-2H3,(H2,24,26,27)/b25-16+
InChIKeyJCUCSPHKZWJLFC-PCLIKHOPSA-N
XLogP4.93
TPSA52.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.93
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'}

Analyze 1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-[3-(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-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-[3-(trifluoromethyl)phenyl]thiourea (CID 135967846) is 1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-[3-(trifluoromethyl)phenyl]thiourea is CCc1c(C)[nH]c2c1/C(=N/NC(=S)Nc1cccc(C(F)(F)F)c1)CCC2.
What is the InChIKey of 1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is JCUCSPHKZWJLFC-PCLIKHOPSA-N. The full InChI is InChI=1S/C19H21F3N4S/c1-3-14-11(2)23-15-8-5-9-16(17(14)15)25-26-18(27)24-13-7-4-6-12(10-13)19(20,21)22/h4,6-7,10,23H,3,5,8-9H2,1-2H3,(H2,24,26,27)/b25-16+.
What are the key properties of 1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-[3-(trifluoromethyl)phenyl]thiourea?
1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 394.47 g/mol, XLogP of 4.93, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 135967846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).