1-[(E)-[(E)-1-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-(3-nitrophenyl)prop-2-enylidene]amino]-3-aminothiourea

C16H18N8O3S2 — CID 135499277

IUPAC1-[(E)-[(E)-1-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-(3-nitrophenyl)prop-2-enylidene]amino]-3-aminothiourea
SMILESCC(=O)NNc1nc(C)c(C(/C=C/c2cccc([N+](=O)[O-])c2)=N/NC(=S)NN)s1
InChIInChI=1S/C16H18N8O3S2/c1-9-14(29-16(18-9)23-20-10(2)25)13(21-22-15(28)19-17)7-6-11-4-3-5-12(8-11)24(26)27/h3-8H,17H2,1-2H3,(H,18,23)(H,20,25)(H2,19,22,28)/b7-6+,21-13+
InChIKeyFDKQKUSMOURFJK-XKVYGDKHSA-N
MW434.51 g/mol
LogP1.58
Rot. Bonds7

About 1-[(E)-[(E)-1-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-(3-nitrophenyl)prop-2-enylidene]amino]-3-aminothiourea

1-[(E)-[(E)-1-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-(3-nitrophenyl)prop-2-enylidene]amino]-3-aminothiourea (PubChem CID 135499277) has the molecular formula C16H18N8O3S2 and a molecular weight of 434.51 g/mol. Its IUPAC name is 1-[(E)-[(E)-1-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-(3-nitrophenyl)prop-2-enylidene]amino]-3-aminothiourea.

Molecular Properties

Compound Name1-[(E)-[(E)-1-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-(3-nitrophenyl)prop-2-enylidene]amino]-3-aminothiourea
PubChem CID135499277
Molecular FormulaC16H18N8O3S2
Molecular Weight434.51 g/mol
Exact Mass434.09
IUPAC Name1-[(E)-[(E)-1-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-(3-nitrophenyl)prop-2-enylidene]amino]-3-aminothiourea
SMILESCC(=O)NNc1nc(C)c(C(/C=C/c2cccc([N+](=O)[O-])c2)=N/NC(=S)NN)s1
InChIInChI=1S/C16H18N8O3S2/c1-9-14(29-16(18-9)23-20-10(2)25)13(21-22-15(28)19-17)7-6-11-4-3-5-12(8-11)24(26)27/h3-8H,17H2,1-2H3,(H,18,23)(H,20,25)(H2,19,22,28)/b7-6+,21-13+
InChIKeyFDKQKUSMOURFJK-XKVYGDKHSA-N
XLogP1.58
TPSA159.60 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 51.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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
[(E)-[1-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-phenylprop-2-enylidene]amino]thiourea
CID 135751885
[4-methyl-5-[3-(3-nitrophenyl)prop-2-enoyl]-1,3-thiazol-2-yl]thiourea
CID 4162863
3-[(E)-3-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-oxoprop-1-enyl]-N-hydroxybenzeneamine oxide
CID 20835033
[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]thiourea
CID 102535057
6-methyl-N-[[3-(3-nitrophenyl)-1-phenylprop-2-enylidene]amino]pyridine-3-carboxamide
CID 4996641
N-(4-methyl-1,3-thiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 878259
[(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
3-(3-nitrophenyl)prop-2-enamide
CID 692292
1,3-bis[(Z)-(3-nitrophenyl)methylideneamino]thiourea
CID 6280519
4-methyl-2-(3-methylanilino)-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide
CID 23791669
(E)-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 6156088

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[(E)-1-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-(3-nitrophenyl)prop-2-enylidene]amino]-3-aminothiourea?
The IUPAC name of 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) is 1-[(E)-[(E)-1-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-(3-nitrophenyl)prop-2-enylidene]amino]-3-aminothiourea.
What is the SMILES notation for 1-[(E)-[(E)-1-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-(3-nitrophenyl)prop-2-enylidene]amino]-3-aminothiourea?
The canonical SMILES for 1-[(E)-[(E)-1-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-(3-nitrophenyl)prop-2-enylidene]amino]-3-aminothiourea is CC(=O)NNc1nc(C)c(C(/C=C/c2cccc([N+](=O)[O-])c2)=N/NC(=S)NN)s1.
What is the InChIKey of 1-[(E)-[(E)-1-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-(3-nitrophenyl)prop-2-enylidene]amino]-3-aminothiourea?
The InChIKey is FDKQKUSMOURFJK-XKVYGDKHSA-N. The full InChI is InChI=1S/C16H18N8O3S2/c1-9-14(29-16(18-9)23-20-10(2)25)13(21-22-15(28)19-17)7-6-11-4-3-5-12(8-11)24(26)27/h3-8H,17H2,1-2H3,(H,18,23)(H,20,25)(H2,19,22,28)/b7-6+,21-13+.
What are the key properties of 1-[(E)-[(E)-1-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-(3-nitrophenyl)prop-2-enylidene]amino]-3-aminothiourea?
1-[(E)-[(E)-1-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-(3-nitrophenyl)prop-2-enylidene]amino]-3-aminothiourea has a molecular weight of 434.51 g/mol, XLogP of 1.58, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[(E)-1-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-(3-nitrophenyl)prop-2-enylidene]amino]-3-aminothiourea is sourced from PubChem (CID 135499277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).