(ethylcarbamothioylamino)-[(2-hydroxy-5-nitrophenyl)methylidene]azanium

C10H13N4O3S+ — CID 5211821

IUPAC(ethylcarbamothioylamino)-[(2-hydroxy-5-nitrophenyl)methylidene]azanium
SMILESCCNC(=S)N[NH+]=Cc1cc([N+](=O)[O-])ccc1O
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
InChIKeyRBMLXWGQAMURNK-UHFFFAOYSA-O
MW269.31 g/mol
LogP-0.80
Rot. Bonds4

About (ethylcarbamothioylamino)-[(2-hydroxy-5-nitrophenyl)methylidene]azanium

(ethylcarbamothioylamino)-[(2-hydroxy-5-nitrophenyl)methylidene]azanium (PubChem CID 5211821) has the molecular formula C10H13N4O3S+ and a molecular weight of 269.31 g/mol. Its IUPAC name is (ethylcarbamothioylamino)-[(2-hydroxy-5-nitrophenyl)methylidene]azanium.

Molecular Properties

Compound Name(ethylcarbamothioylamino)-[(2-hydroxy-5-nitrophenyl)methylidene]azanium
PubChem CID5211821
Molecular FormulaC10H13N4O3S+
Molecular Weight269.31 g/mol
Exact Mass269.07
IUPAC Name(ethylcarbamothioylamino)-[(2-hydroxy-5-nitrophenyl)methylidene]azanium
SMILESCCNC(=S)N[NH+]=Cc1cc([N+](=O)[O-])ccc1O
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
InChIKeyRBMLXWGQAMURNK-UHFFFAOYSA-O
XLogP-0.80
TPSA101.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 5-0.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

(2-hydroxy-5-nitrophenyl)methylidene-(methylcarbamothioylamino)azanium
CID 3474593
1-ethyl-3-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea
CID 135750481
(E)-(3,4-dihydroxyphenyl)methylidene-(ethylcarbamothioylamino)azanium
CID 162678578
2-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-4-nitrophenolate
CID 6993529
1-ethyl-3-(2-methyl-4-nitrophenyl)thiourea
CID 4930179
2-[3-(methylamino)prop-1-enyl]-4-nitrophenol
CID 169474036
1-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea
CID 135667289
2-(3-bromoprop-1-enyl)-4-nitrophenol
CID 169475913
(Z)-4-(2-hydroxy-5-nitrophenyl)but-3-en-2-one
CID 92531331
iron(3+);bis(2-[2-(methylamino)ethyliminomethyl]-4-nitrophenol)
CID 135459871
1-(2,6-dimethylphenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea
CID 135745552
2-[[[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]carbamothioylamino]methoxy]ethyl acetate
CID 135499230

Frequently Asked Questions

What is the IUPAC name of (ethylcarbamothioylamino)-[(2-hydroxy-5-nitrophenyl)methylidene]azanium?
The IUPAC name of (ethylcarbamothioylamino)-[(2-hydroxy-5-nitrophenyl)methylidene]azanium (CID 5211821) is (ethylcarbamothioylamino)-[(2-hydroxy-5-nitrophenyl)methylidene]azanium.
What is the SMILES notation for (ethylcarbamothioylamino)-[(2-hydroxy-5-nitrophenyl)methylidene]azanium?
The canonical SMILES for (ethylcarbamothioylamino)-[(2-hydroxy-5-nitrophenyl)methylidene]azanium is CCNC(=S)N[NH+]=Cc1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of (ethylcarbamothioylamino)-[(2-hydroxy-5-nitrophenyl)methylidene]azanium?
The InChIKey is RBMLXWGQAMURNK-UHFFFAOYSA-O. 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.
What are the key properties of (ethylcarbamothioylamino)-[(2-hydroxy-5-nitrophenyl)methylidene]azanium?
(ethylcarbamothioylamino)-[(2-hydroxy-5-nitrophenyl)methylidene]azanium has a molecular weight of 269.31 g/mol, XLogP of -0.80, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (ethylcarbamothioylamino)-[(2-hydroxy-5-nitrophenyl)methylidene]azanium is sourced from PubChem (CID 5211821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).