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

C19H21F3N4S — CID 135967847

IUPAC1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-[4-(trifluoromethyl)phenyl]thiourea
SMILESCCc1c(C)[nH]c2c1/C(=N/NC(=S)Nc1ccc(C(F)(F)F)cc1)CCC2
InChIInChI=1S/C19H21F3N4S/c1-3-14-11(2)23-15-5-4-6-16(17(14)15)25-26-18(27)24-13-9-7-12(8-10-13)19(20,21)22/h7-10,23H,3-6H2,1-2H3,(H2,24,26,27)/b25-16+
InChIKeyVYPSPAWIPXQIKG-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-[4-(trifluoromethyl)phenyl]thiourea

1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-[4-(trifluoromethyl)phenyl]thiourea (PubChem CID 135967847) 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-[4-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-[4-(trifluoromethyl)phenyl]thiourea
PubChem CID135967847
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-[4-(trifluoromethyl)phenyl]thiourea
SMILESCCc1c(C)[nH]c2c1/C(=N/NC(=S)Nc1ccc(C(F)(F)F)cc1)CCC2
InChIInChI=1S/C19H21F3N4S/c1-3-14-11(2)23-15-5-4-6-16(17(14)15)25-26-18(27)24-13-9-7-12(8-10-13)19(20,21)22/h7-10,23H,3-6H2,1-2H3,(H2,24,26,27)/b25-16+
InChIKeyVYPSPAWIPXQIKG-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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-[4-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-[4-(trifluoromethyl)phenyl]thiourea (CID 135967847) is 1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-[4-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-[4-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-[4-(trifluoromethyl)phenyl]thiourea is CCc1c(C)[nH]c2c1/C(=N/NC(=S)Nc1ccc(C(F)(F)F)cc1)CCC2.
What is the InChIKey of 1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-[4-(trifluoromethyl)phenyl]thiourea?
The InChIKey is VYPSPAWIPXQIKG-PCLIKHOPSA-N. The full InChI is InChI=1S/C19H21F3N4S/c1-3-14-11(2)23-15-5-4-6-16(17(14)15)25-26-18(27)24-13-9-7-12(8-10-13)19(20,21)22/h7-10,23H,3-6H2,1-2H3,(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-[4-(trifluoromethyl)phenyl]thiourea?
1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-[4-(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-[4-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 135967847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).