1-[[1-(4-bromophenyl)-2-(ethylcarbamothioylhydrazinylidene)propylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea

C15H18BrF3N6S2 — CID 153080280

IUPAC1-[[1-(4-bromophenyl)-2-(ethylcarbamothioylhydrazinylidene)propylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea
SMILESCCNC(=S)NN=C(C)C(=NNC(=S)NCC(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C15H18BrF3N6S2/c1-3-20-13(26)24-22-9(2)12(10-4-6-11(16)7-5-10)23-25-14(27)21-8-15(17,18)19/h4-7H,3,8H2,1-2H3,(H2,20,24,26)(H2,21,25,27)
InChIKeyIBBLIDBIYPUJGZ-UHFFFAOYSA-N
MW483.38 g/mol
LogP3.04
Rot. Bonds6

About 1-[[1-(4-bromophenyl)-2-(ethylcarbamothioylhydrazinylidene)propylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea

1-[[1-(4-bromophenyl)-2-(ethylcarbamothioylhydrazinylidene)propylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea (PubChem CID 153080280) has the molecular formula C15H18BrF3N6S2 and a molecular weight of 483.38 g/mol. Its IUPAC name is 1-[[1-(4-bromophenyl)-2-(ethylcarbamothioylhydrazinylidene)propylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea.

Molecular Properties

Compound Name1-[[1-(4-bromophenyl)-2-(ethylcarbamothioylhydrazinylidene)propylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea
PubChem CID153080280
Molecular FormulaC15H18BrF3N6S2
Molecular Weight483.38 g/mol
Exact Mass482.02
IUPAC Name1-[[1-(4-bromophenyl)-2-(ethylcarbamothioylhydrazinylidene)propylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea
SMILESCCNC(=S)NN=C(C)C(=NNC(=S)NCC(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C15H18BrF3N6S2/c1-3-20-13(26)24-22-9(2)12(10-4-6-11(16)7-5-10)23-25-14(27)21-8-15(17,18)19/h4-7H,3,8H2,1-2H3,(H2,20,24,26)(H2,21,25,27)
InChIKeyIBBLIDBIYPUJGZ-UHFFFAOYSA-N
XLogP3.04
TPSA72.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.38
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', '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-[[1-(4-bromophenyl)-2-(ethylcarbamothioylhydrazinylidene)propylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(E)-[(1E)-1-[4-(dimethylamino)phenyl]-1-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea
CID 142539582
1-ethyl-3-[[1-pyrimidin-2-yl-2-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)propylidene]amino]thiourea
CID 159644018
1-[(Z)-1-(4-aminophenyl)ethylideneamino]-3-(2,2,2-trifluoroethyl)thiourea
CID 86777006
[(Z)-[(1Z)-1-(4-bromophenyl)-1-(carbamoylhydrazinylidene)propan-2-ylidene]amino]urea
CID 135052102
1-[(E)-[(2E)-1-(4-nitrophenyl)-2-phenyl-2-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)ethylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea
CID 142539199
copper-64;1-ethyl-3-[(Z)-[(3E)-3-(ethylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea
CID 10450672
1-[(E)-[(4-bromophenyl)-pyridin-2-ylmethylidene]amino]-3-ethylthiourea
CID 54757237
1-ethyl-3-[1-[3-(trifluoromethyl)phenyl]ethylideneamino]thiourea
CID 5147935
1-ethyl-3-[(E)-[(1Z)-1-(ethylcarbamothioylhydrazinylidene)-1-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]propan-2-ylidene]amino]thiourea
CID 162741103
1-[(E)-[(1E)-1-(4-formylphenyl)-1-(methylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-methylthiourea
CID 142539455
N-[[1-(4-ethylphenyl)-1-(methylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]propanethioamide
CID 157307178
1-[[1-[4-(2-aminoethyl)phenyl]-1-(methylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-methylthiourea
CID 54119052

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-bromophenyl)-2-(ethylcarbamothioylhydrazinylidene)propylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea?
The IUPAC name of 1-[[1-(4-bromophenyl)-2-(ethylcarbamothioylhydrazinylidene)propylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea (CID 153080280) is 1-[[1-(4-bromophenyl)-2-(ethylcarbamothioylhydrazinylidene)propylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea.
What is the SMILES notation for 1-[[1-(4-bromophenyl)-2-(ethylcarbamothioylhydrazinylidene)propylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea?
The canonical SMILES for 1-[[1-(4-bromophenyl)-2-(ethylcarbamothioylhydrazinylidene)propylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea is CCNC(=S)NN=C(C)C(=NNC(=S)NCC(F)(F)F)c1ccc(Br)cc1.
What is the InChIKey of 1-[[1-(4-bromophenyl)-2-(ethylcarbamothioylhydrazinylidene)propylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea?
The InChIKey is IBBLIDBIYPUJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrF3N6S2/c1-3-20-13(26)24-22-9(2)12(10-4-6-11(16)7-5-10)23-25-14(27)21-8-15(17,18)19/h4-7H,3,8H2,1-2H3,(H2,20,24,26)(H2,21,25,27).
What are the key properties of 1-[[1-(4-bromophenyl)-2-(ethylcarbamothioylhydrazinylidene)propylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea?
1-[[1-(4-bromophenyl)-2-(ethylcarbamothioylhydrazinylidene)propylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea has a molecular weight of 483.38 g/mol, XLogP of 3.04, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-bromophenyl)-2-(ethylcarbamothioylhydrazinylidene)propylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea is sourced from PubChem (CID 153080280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).