O-methyl N-[(4-methoxyphenyl)methylcarbamoyl]-N-sulfanylcarbamothioate

C11H14N2O3S2 — CID 151276492

IUPACO-methyl N-[(4-methoxyphenyl)methylcarbamoyl]-N-sulfanylcarbamothioate
SMILESCOC(=S)N(S)C(=O)NCc1ccc(OC)cc1
InChIInChI=1S/C11H14N2O3S2/c1-15-9-5-3-8(4-6-9)7-12-10(14)13(18)11(17)16-2/h3-6,18H,7H2,1-2H3,(H,12,14)
InChIKeyNXLNVVLGMGNWRC-UHFFFAOYSA-N
MW286.38 g/mol
LogP1.98
Rot. Bonds3

About O-methyl N-[(4-methoxyphenyl)methylcarbamoyl]-N-sulfanylcarbamothioate

O-methyl N-[(4-methoxyphenyl)methylcarbamoyl]-N-sulfanylcarbamothioate (PubChem CID 151276492) has the molecular formula C11H14N2O3S2 and a molecular weight of 286.38 g/mol. Its IUPAC name is O-methyl N-[(4-methoxyphenyl)methylcarbamoyl]-N-sulfanylcarbamothioate.

Molecular Properties

Compound NameO-methyl N-[(4-methoxyphenyl)methylcarbamoyl]-N-sulfanylcarbamothioate
PubChem CID151276492
Molecular FormulaC11H14N2O3S2
Molecular Weight286.38 g/mol
Exact Mass286.04
IUPAC NameO-methyl N-[(4-methoxyphenyl)methylcarbamoyl]-N-sulfanylcarbamothioate
SMILESCOC(=S)N(S)C(=O)NCc1ccc(OC)cc1
InChIInChI=1S/C11H14N2O3S2/c1-15-9-5-3-8(4-6-9)7-12-10(14)13(18)11(17)16-2/h3-6,18H,7H2,1-2H3,(H,12,14)
InChIKeyNXLNVVLGMGNWRC-UHFFFAOYSA-N
XLogP1.98
TPSA50.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1,1-diethyl-3-[(4-methoxyphenyl)methyl]urea
CID 2988168
2-amino-N-[(4-methoxyphenyl)methyl]-2-sulfanylideneacetamide
CID 89181014
3-[(4-methoxyphenyl)methyl]-1,1-dimethylthiourea
CID 15366755
N-[(4-methoxyphenyl)methyl]-2-sulfanylacetamide
CID 58957123
N-[(4-methoxyphenyl)methyl]acetamide;hydrochloride
CID 139808929
3-[(4-methoxyphenyl)methyl]-1,1-bis(prop-2-enyl)urea
CID 108868165
N-benzyl-2-(4-methoxyphenyl)acetamide
CID 795936
2-[(4-methoxyphenyl)methylcarbamoyl-propan-2-ylamino]acetic acid
CID 61183174
2-methoxy-N-[(4-methoxyphenyl)methyl]acetamide
CID 885776
N'-[(4-methoxyphenyl)methyl]oxamide
CID 2243752
3-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 898309
(E)-N-[(4-methoxyphenyl)methyl]-2-methylbut-2-enamide
CID 134086963

Frequently Asked Questions

What is the IUPAC name of O-methyl N-[(4-methoxyphenyl)methylcarbamoyl]-N-sulfanylcarbamothioate?
The IUPAC name of O-methyl N-[(4-methoxyphenyl)methylcarbamoyl]-N-sulfanylcarbamothioate (CID 151276492) is O-methyl N-[(4-methoxyphenyl)methylcarbamoyl]-N-sulfanylcarbamothioate.
What is the SMILES notation for O-methyl N-[(4-methoxyphenyl)methylcarbamoyl]-N-sulfanylcarbamothioate?
The canonical SMILES for O-methyl N-[(4-methoxyphenyl)methylcarbamoyl]-N-sulfanylcarbamothioate is COC(=S)N(S)C(=O)NCc1ccc(OC)cc1.
What is the InChIKey of O-methyl N-[(4-methoxyphenyl)methylcarbamoyl]-N-sulfanylcarbamothioate?
The InChIKey is NXLNVVLGMGNWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S2/c1-15-9-5-3-8(4-6-9)7-12-10(14)13(18)11(17)16-2/h3-6,18H,7H2,1-2H3,(H,12,14).
What are the key properties of O-methyl N-[(4-methoxyphenyl)methylcarbamoyl]-N-sulfanylcarbamothioate?
O-methyl N-[(4-methoxyphenyl)methylcarbamoyl]-N-sulfanylcarbamothioate has a molecular weight of 286.38 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl N-[(4-methoxyphenyl)methylcarbamoyl]-N-sulfanylcarbamothioate is sourced from PubChem (CID 151276492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).