[(E)-[1-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-phenylprop-2-enylidene]amino]thiourea

C16H18N6OS2 — CID 135751885

IUPAC[(E)-[1-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-phenylprop-2-enylidene]amino]thiourea
SMILESCC(=O)NNc1nc(C)c(/C(C=Cc2ccccc2)=N/NC(N)=S)s1
InChIInChI=1S/C16H18N6OS2/c1-10-14(25-16(18-10)22-19-11(2)23)13(20-21-15(17)24)9-8-12-6-4-3-5-7-12/h3-9H,1-2H3,(H,18,22)(H,19,23)(H3,17,21,24)/b9-8?,20-13+
InChIKeyDIVLUBBAUBISLN-SVYHSJCWSA-N
MW374.50 g/mol
LogP2.17
Rot. Bonds6

About [(E)-[1-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-phenylprop-2-enylidene]amino]thiourea

[(E)-[1-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-phenylprop-2-enylidene]amino]thiourea (PubChem CID 135751885) has the molecular formula C16H18N6OS2 and a molecular weight of 374.50 g/mol. Its IUPAC name is [(E)-[1-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-phenylprop-2-enylidene]amino]thiourea.

Molecular Properties

Compound Name[(E)-[1-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-phenylprop-2-enylidene]amino]thiourea
PubChem CID135751885
Molecular FormulaC16H18N6OS2
Molecular Weight374.50 g/mol
Exact Mass374.10
IUPAC Name[(E)-[1-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-phenylprop-2-enylidene]amino]thiourea
SMILESCC(=O)NNc1nc(C)c(/C(C=Cc2ccccc2)=N/NC(N)=S)s1
InChIInChI=1S/C16H18N6OS2/c1-10-14(25-16(18-10)22-19-11(2)23)13(20-21-15(17)24)9-8-12-6-4-3-5-7-12/h3-9H,1-2H3,(H,18,22)(H,19,23)(H3,17,21,24)/b9-8?,20-13+
InChIKeyDIVLUBBAUBISLN-SVYHSJCWSA-N
XLogP2.17
TPSA104.43 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.50
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

1-[(Z)-[(Z)-1-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-(3-nitrophenyl)prop-2-enylidene]amino]-3-aminothiourea
CID 136766398
1-[(E)-[(E)-1-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-(3-nitrophenyl)prop-2-enylidene]amino]-3-aminothiourea
CID 135499277
2-[(E)-[(E)-1-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-(2-hydroxyphenyl)prop-2-enylidene]amino]guanidine
CID 135499276
[(Z)-[(E)-1-(4-methylphenyl)-3-phenylprop-2-enylidene]amino]thiourea
CID 54576742
3-[(E)-3-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-oxoprop-1-enyl]-N-hydroxybenzeneamine oxide
CID 20835033
[(E)-[(Z)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-3-(4-nitrophenyl)prop-2-enylidene]amino]thiourea
CID 98557704
4-methyl-2-(3-phenylprop-2-enoylamino)-1,3-thiazole-5-carboxylic acid
CID 78414592
2-hydroxy-N-[(Z)-[(E)-1-[4-methyl-2-(4-nitroanilino)-1,3-thiazol-5-yl]-3-(4-nitrophenyl)prop-2-enylidene]amino]benzamide
CID 135965765
4-[(Z,3E)-3-(carbamothioylhydrazinylidene)-3-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]prop-1-enyl]-N-hydroxybenzeneamine oxide
CID 20835317
N-[4-[3-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-(2-carbamothioylhydrazinyl)prop-1-enyl]phenyl]acetamide
CID 4583546
[(E)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethylideneamino]thiourea
CID 14612310
[4-methyl-5-[3-(3-nitrophenyl)prop-2-enoyl]-1,3-thiazol-2-yl]thiourea
CID 4162863

Frequently Asked Questions

What is the IUPAC name of [(E)-[1-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-phenylprop-2-enylidene]amino]thiourea?
The IUPAC name of [(E)-[1-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-phenylprop-2-enylidene]amino]thiourea (CID 135751885) is [(E)-[1-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-phenylprop-2-enylidene]amino]thiourea.
What is the SMILES notation for [(E)-[1-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-phenylprop-2-enylidene]amino]thiourea?
The canonical SMILES for [(E)-[1-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-phenylprop-2-enylidene]amino]thiourea is CC(=O)NNc1nc(C)c(/C(C=Cc2ccccc2)=N/NC(N)=S)s1.
What is the InChIKey of [(E)-[1-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-phenylprop-2-enylidene]amino]thiourea?
The InChIKey is DIVLUBBAUBISLN-SVYHSJCWSA-N. The full InChI is InChI=1S/C16H18N6OS2/c1-10-14(25-16(18-10)22-19-11(2)23)13(20-21-15(17)24)9-8-12-6-4-3-5-7-12/h3-9H,1-2H3,(H,18,22)(H,19,23)(H3,17,21,24)/b9-8?,20-13+.
What are the key properties of [(E)-[1-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-phenylprop-2-enylidene]amino]thiourea?
[(E)-[1-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-phenylprop-2-enylidene]amino]thiourea has a molecular weight of 374.50 g/mol, XLogP of 2.17, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-phenylprop-2-enylidene]amino]thiourea is sourced from PubChem (CID 135751885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).