2-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-4-nitrophenolate

C10H11N4O3S- — CID 6993529

IUPAC2-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-4-nitrophenolate
SMILESCCNC(=S)N/N=C\c1cc([N+](=O)[O-])ccc1[O-]
InChIInChI=1S/C10H12N4O3S/c1-2-11-10(18)13-12-6-7-5-8(14(16)17)3-4-9(7)15/h3-6,15H,2H2,1H3,(H2,11,13,18)/p-1/b12-6-
InChIKeyRBMLXWGQAMURNK-SDQBBNPISA-M
MW267.29 g/mol
LogP0.49
Rot. Bonds4

About 2-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-4-nitrophenolate

2-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-4-nitrophenolate (PubChem CID 6993529) has the molecular formula C10H11N4O3S- and a molecular weight of 267.29 g/mol. Its IUPAC name is 2-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-4-nitrophenolate.

Molecular Properties

Compound Name2-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-4-nitrophenolate
PubChem CID6993529
Molecular FormulaC10H11N4O3S-
Molecular Weight267.29 g/mol
Exact Mass267.06
IUPAC Name2-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-4-nitrophenolate
SMILESCCNC(=S)N/N=C\c1cc([N+](=O)[O-])ccc1[O-]
InChIInChI=1S/C10H12N4O3S/c1-2-11-10(18)13-12-6-7-5-8(14(16)17)3-4-9(7)15/h3-6,15H,2H2,1H3,(H2,11,13,18)/p-1/b12-6-
InChIKeyRBMLXWGQAMURNK-SDQBBNPISA-M
XLogP0.49
TPSA102.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-ethyl-3-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea
CID 135750481
1-ethyl-3-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]thiourea
CID 126377027
2-[(Z)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-4-nitrophenolate
CID 7930371
1-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea
CID 135667289
2-[[[4-(4-methylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-4-nitrophenolate
CID 6998777
1-ethyl-3-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]thiourea
CID 137066759
4-nitro-2-[(Z)-[(2-phenylacetyl)hydrazinylidene]methyl]phenolate
CID 6955397
1-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-ethylthiourea
CID 135683723
1-[(E)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3-ethylthiourea
CID 110508738
2-[(E)-[[2-(3-methylanilino)acetyl]hydrazinylidene]methyl]-4-nitrophenolate
CID 7290533
1-ethyl-3-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylideneamino]thiourea
CID 3515922
1-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-3-ethylthiourea
CID 126375833

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-4-nitrophenolate?
The IUPAC name of 2-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-4-nitrophenolate (CID 6993529) is 2-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-4-nitrophenolate.
What is the SMILES notation for 2-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-4-nitrophenolate?
The canonical SMILES for 2-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-4-nitrophenolate is CCNC(=S)N/N=C\c1cc([N+](=O)[O-])ccc1[O-].
What is the InChIKey of 2-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-4-nitrophenolate?
The InChIKey is RBMLXWGQAMURNK-SDQBBNPISA-M. The full InChI is InChI=1S/C10H12N4O3S/c1-2-11-10(18)13-12-6-7-5-8(14(16)17)3-4-9(7)15/h3-6,15H,2H2,1H3,(H2,11,13,18)/p-1/b12-6-.
What are the key properties of 2-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-4-nitrophenolate?
2-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-4-nitrophenolate has a molecular weight of 267.29 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-4-nitrophenolate is sourced from PubChem (CID 6993529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).