methyl N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamodithioate

C10H12N2O2S2 — CID 163408586

IUPACmethyl N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamodithioate
SMILESCOc1cc(C=NNC(=S)SC)ccc1O
InChIInChI=1S/C10H12N2O2S2/c1-14-9-5-7(3-4-8(9)13)6-11-12-10(15)16-2/h3-6,13H,1-2H3,(H,12,15)
InChIKeyXQWLSVSGSJZKRO-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.97
Rot. Bonds3

About methyl N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamodithioate

methyl N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamodithioate (PubChem CID 163408586) has the molecular formula C10H12N2O2S2 and a molecular weight of 256.35 g/mol. Its IUPAC name is methyl N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamodithioate.

Molecular Properties

Compound Namemethyl N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamodithioate
PubChem CID163408586
Molecular FormulaC10H12N2O2S2
Molecular Weight256.35 g/mol
Exact Mass256.03
IUPAC Namemethyl N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamodithioate
SMILESCOc1cc(C=NNC(=S)SC)ccc1O
InChIInChI=1S/C10H12N2O2S2/c1-14-9-5-7(3-4-8(9)13)6-11-12-10(15)16-2/h3-6,13H,1-2H3,(H,12,15)
InChIKeyXQWLSVSGSJZKRO-UHFFFAOYSA-N
XLogP1.97
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamodithioate with MolForge

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Related Compounds

1-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea
CID 832833
1,3-bis[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea
CID 135458974
1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenylthiourea
CID 135441799
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135491260
N,N'-bis[(4-hydroxy-3-methoxyphenyl)methylideneamino]hexanediamide
CID 4295517
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[2-[(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]acetamide
CID 136503640
(2R)-2-hydroxy-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 137172631
1-(4-chlorophenyl)-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]urea
CID 682276
N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 689512
[(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 6474566
1-(3-ethoxypropyl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
CID 135817713
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]pyridine-4-carboxamide;methanol
CID 139073608

Frequently Asked Questions

What is the IUPAC name of methyl N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamodithioate?
The IUPAC name of methyl N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamodithioate (CID 163408586) is methyl N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamodithioate.
What is the SMILES notation for methyl N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamodithioate?
The canonical SMILES for methyl N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamodithioate is COc1cc(C=NNC(=S)SC)ccc1O.
What is the InChIKey of methyl N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamodithioate?
The InChIKey is XQWLSVSGSJZKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2S2/c1-14-9-5-7(3-4-8(9)13)6-11-12-10(15)16-2/h3-6,13H,1-2H3,(H,12,15).
What are the key properties of methyl N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamodithioate?
methyl N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamodithioate has a molecular weight of 256.35 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamodithioate is sourced from PubChem (CID 163408586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).