1-ethyl-3-[(E)-[(2Z)-2-(ethylcarbamothioylhydrazinylidene)-1-(6-phenylpyran-3-yl)ethylidene]amino]thiourea

C19H22N6OS2 — CID 176525051

IUPAC1-ethyl-3-[(E)-[(2Z)-2-(ethylcarbamothioylhydrazinylidene)-1-(6-phenylpyran-3-yl)ethylidene]amino]thiourea
SMILESCCNC(=S)N/N=C\C(=N\NC(=S)NCC)C1=COC(c2ccccc2)=C=C1
InChIInChI=1S/C19H22N6OS2/c1-3-20-18(27)24-22-12-16(23-25-19(28)21-4-2)15-10-11-17(26-13-15)14-8-6-5-7-9-14/h5-10,12-13H,3-4H2,1-2H3,(H2,20,24,27)(H2,21,25,28)/b22-12-,23-16-
InChIKeyLFOHNUULQSRKQL-BQNZFCSISA-N
MW414.56 g/mol
LogP2.41
Rot. Bonds7

About 1-ethyl-3-[(E)-[(2Z)-2-(ethylcarbamothioylhydrazinylidene)-1-(6-phenylpyran-3-yl)ethylidene]amino]thiourea

1-ethyl-3-[(E)-[(2Z)-2-(ethylcarbamothioylhydrazinylidene)-1-(6-phenylpyran-3-yl)ethylidene]amino]thiourea (PubChem CID 176525051) has the molecular formula C19H22N6OS2 and a molecular weight of 414.56 g/mol. Its IUPAC name is 1-ethyl-3-[(E)-[(2Z)-2-(ethylcarbamothioylhydrazinylidene)-1-(6-phenylpyran-3-yl)ethylidene]amino]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[(E)-[(2Z)-2-(ethylcarbamothioylhydrazinylidene)-1-(6-phenylpyran-3-yl)ethylidene]amino]thiourea
PubChem CID176525051
Molecular FormulaC19H22N6OS2
Molecular Weight414.56 g/mol
Exact Mass414.13
IUPAC Name1-ethyl-3-[(E)-[(2Z)-2-(ethylcarbamothioylhydrazinylidene)-1-(6-phenylpyran-3-yl)ethylidene]amino]thiourea
SMILESCCNC(=S)N/N=C\C(=N\NC(=S)NCC)C1=COC(c2ccccc2)=C=C1
InChIInChI=1S/C19H22N6OS2/c1-3-20-18(27)24-22-12-16(23-25-19(28)21-4-2)15-10-11-17(26-13-15)14-8-6-5-7-9-14/h5-10,12-13H,3-4H2,1-2H3,(H2,20,24,27)(H2,21,25,28)/b22-12-,23-16-
InChIKeyLFOHNUULQSRKQL-BQNZFCSISA-N
XLogP2.41
TPSA82.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-ethyl-3-[(E)-[(2Z)-2-(ethylcarbamothioylhydrazinylidene)-1-(6-phenylpyran-3-yl)ethylidene]amino]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-[(Z)-[(2E)-1-(4-methoxyphenyl)-2-(methylcarbamothioylhydrazinylidene)ethylidene]amino]-3-methylthiourea
CID 9562724
1-ethyl-3-[(E)-[(2E)-2-(ethylcarbamothioylhydrazinylidene)-3-(2-phenylmethoxyethyl)cyclopentylidene]amino]thiourea
CID 162741311
1-ethyl-3-[(E)-[(2E,3R)-2-(ethylcarbamothioylhydrazinylidene)-3-(2-phenylmethoxyethyl)cyclopentylidene]amino]thiourea
CID 169649628
1-[[1-(4-Methoxyphenyl)-2-(methylcarbamothioylhydrazinylidene)ethylidene]amino]-3-methylthiourea
CID 6820216
1-ethyl-3-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]thiourea
CID 7933068
1-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-propan-2-ylthiourea
CID 9111484
1-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-propan-2-ylthiourea
CID 9754334
1-[3-(2-Methoxyphenyl)prop-2-enylideneamino]-3-propan-2-ylthiourea
CID 72082558
1-Ethyl-3-[[1-(ethylcarbamothioylhydrazinylidene)-1-(4-methoxyphenyl)propan-2-ylidene]amino]thiourea
CID 161201196
1-ethyl-3-[[(2E)-2-(ethylcarbamothioylhydrazinylidene)-5-(2-phenylmethoxyethyl)cyclopentylidene]amino]thiourea
CID 162741277
1-ethyl-3-[[(2E,5R)-2-(ethylcarbamothioylhydrazinylidene)-5-(2-phenylmethoxyethyl)cyclopentylidene]amino]thiourea
CID 167361210
1-[(E)-[(2E)-1-(4-methoxyphenyl)-2-(methylcarbamothioylhydrazinylidene)ethylidene]amino]-3-methylthiourea
CID 176468482

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(E)-[(2Z)-2-(ethylcarbamothioylhydrazinylidene)-1-(6-phenylpyran-3-yl)ethylidene]amino]thiourea?
The IUPAC name of 1-ethyl-3-[(E)-[(2Z)-2-(ethylcarbamothioylhydrazinylidene)-1-(6-phenylpyran-3-yl)ethylidene]amino]thiourea (CID 176525051) is 1-ethyl-3-[(E)-[(2Z)-2-(ethylcarbamothioylhydrazinylidene)-1-(6-phenylpyran-3-yl)ethylidene]amino]thiourea.
What is the SMILES notation for 1-ethyl-3-[(E)-[(2Z)-2-(ethylcarbamothioylhydrazinylidene)-1-(6-phenylpyran-3-yl)ethylidene]amino]thiourea?
The canonical SMILES for 1-ethyl-3-[(E)-[(2Z)-2-(ethylcarbamothioylhydrazinylidene)-1-(6-phenylpyran-3-yl)ethylidene]amino]thiourea is CCNC(=S)N/N=C\C(=N\NC(=S)NCC)C1=COC(c2ccccc2)=C=C1.
What is the InChIKey of 1-ethyl-3-[(E)-[(2Z)-2-(ethylcarbamothioylhydrazinylidene)-1-(6-phenylpyran-3-yl)ethylidene]amino]thiourea?
The InChIKey is LFOHNUULQSRKQL-BQNZFCSISA-N. The full InChI is InChI=1S/C19H22N6OS2/c1-3-20-18(27)24-22-12-16(23-25-19(28)21-4-2)15-10-11-17(26-13-15)14-8-6-5-7-9-14/h5-10,12-13H,3-4H2,1-2H3,(H2,20,24,27)(H2,21,25,28)/b22-12-,23-16-.
What are the key properties of 1-ethyl-3-[(E)-[(2Z)-2-(ethylcarbamothioylhydrazinylidene)-1-(6-phenylpyran-3-yl)ethylidene]amino]thiourea?
1-ethyl-3-[(E)-[(2Z)-2-(ethylcarbamothioylhydrazinylidene)-1-(6-phenylpyran-3-yl)ethylidene]amino]thiourea has a molecular weight of 414.56 g/mol, XLogP of 2.41, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(E)-[(2Z)-2-(ethylcarbamothioylhydrazinylidene)-1-(6-phenylpyran-3-yl)ethylidene]amino]thiourea is sourced from PubChem (CID 176525051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).