1-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-[(Z)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea

C22H26N6OS2 — CID 46234871

IUPAC1-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-[(Z)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea
SMILESCNC(=S)N/N=C(C)/C(C)=N\NC(=S)Nc1ccc(/C=C/c2ccc(OC)cc2)cc1
InChIInChI=1S/C22H26N6OS2/c1-15(25-27-21(30)23-3)16(2)26-28-22(31)24-19-11-7-17(8-12-19)5-6-18-9-13-20(29-4)14-10-18/h5-14H,1-4H3,(H2,23,27,30)(H2,24,28,31)/b6-5+,25-15+,26-16-
InChIKeyLVKDFGUBPJPOIG-BYEUZWNKSA-N
MW454.63 g/mol
LogP4.00
Rot. Bonds7

About 1-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-[(Z)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea

1-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-[(Z)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea (PubChem CID 46234871) has the molecular formula C22H26N6OS2 and a molecular weight of 454.63 g/mol. Its IUPAC name is 1-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-[(Z)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea.

Molecular Properties

Compound Name1-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-[(Z)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea
PubChem CID46234871
Molecular FormulaC22H26N6OS2
Molecular Weight454.63 g/mol
Exact Mass454.16
IUPAC Name1-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-[(Z)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea
SMILESCNC(=S)N/N=C(C)/C(C)=N\NC(=S)Nc1ccc(/C=C/c2ccc(OC)cc2)cc1
InChIInChI=1S/C22H26N6OS2/c1-15(25-27-21(30)23-3)16(2)26-28-22(31)24-19-11-7-17(8-12-19)5-6-18-9-13-20(29-4)14-10-18/h5-14H,1-4H3,(H2,23,27,30)(H2,24,28,31)/b6-5+,25-15+,26-16-
InChIKeyLVKDFGUBPJPOIG-BYEUZWNKSA-N
XLogP4.00
TPSA82.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.63
LogP ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-[(Z)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]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-[(E)-1-(2-aminophenyl)ethylideneamino]-3-(4-methoxyphenyl)thiourea
CID 162665226
1-phenyl-3-[3-(phenylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea
CID 54406918
1-(4-cyanophenyl)-3-[(4-methoxyphenyl)methylideneamino]thiourea
CID 138376439
1-methyl-3-[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea
CID 6399159
1-[(E)-[(E)-4-(4-methoxyphenyl)but-3-en-2-ylidene]amino]-3-prop-2-enylthiourea
CID 54611263
1,3-bis[(4-methoxyphenyl)methylideneamino]thiourea
CID 712024
1-methoxy-4-[2-[4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 76573307
1-[[1-(4-methoxyphenyl)-2-(methylcarbamothioylhydrazinylidene)-2-(4-methylphenyl)ethylidene]amino]-3-methylthiourea
CID 160820655
1-[(E)-(4-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 6898031
1-(3,4-dimethoxyphenyl)-3-[1-(4-methoxyphenyl)ethylideneamino]thiourea
CID 3327700
1-[(Z)-(4-butoxy-3-methoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)thiourea
CID 7934080
O-methyl N-[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioate
CID 146412124

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-[(Z)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea?
The IUPAC name of 1-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-[(Z)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea (CID 46234871) is 1-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-[(Z)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea.
What is the SMILES notation for 1-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-[(Z)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea?
The canonical SMILES for 1-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-[(Z)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea is CNC(=S)N/N=C(C)/C(C)=N\NC(=S)Nc1ccc(/C=C/c2ccc(OC)cc2)cc1.
What is the InChIKey of 1-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-[(Z)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea?
The InChIKey is LVKDFGUBPJPOIG-BYEUZWNKSA-N. The full InChI is InChI=1S/C22H26N6OS2/c1-15(25-27-21(30)23-3)16(2)26-28-22(31)24-19-11-7-17(8-12-19)5-6-18-9-13-20(29-4)14-10-18/h5-14H,1-4H3,(H2,23,27,30)(H2,24,28,31)/b6-5+,25-15+,26-16-.
What are the key properties of 1-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-[(Z)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea?
1-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-[(Z)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea has a molecular weight of 454.63 g/mol, XLogP of 4.00, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-[(Z)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea is sourced from PubChem (CID 46234871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).