methyl N-[(2,5-dimethoxyphenyl)carbamothioylamino]carbamate

C11H15N3O4S — CID 970721

IUPACmethyl N-[(2,5-dimethoxyphenyl)carbamothioylamino]carbamate
SMILESCOC(=O)NNC(=S)Nc1cc(OC)ccc1OC
InChIInChI=1S/C11H15N3O4S/c1-16-7-4-5-9(17-2)8(6-7)12-10(19)13-14-11(15)18-3/h4-6H,1-3H3,(H,14,15)(H2,12,13,19)
InChIKeyHGOIGIRHMZDEGJ-UHFFFAOYSA-N
MW285.33 g/mol
LogP1.26
Rot. Bonds3

About methyl N-[(2,5-dimethoxyphenyl)carbamothioylamino]carbamate

methyl N-[(2,5-dimethoxyphenyl)carbamothioylamino]carbamate (PubChem CID 970721) has the molecular formula C11H15N3O4S and a molecular weight of 285.33 g/mol. Its IUPAC name is methyl N-[(2,5-dimethoxyphenyl)carbamothioylamino]carbamate.

Molecular Properties

Compound Namemethyl N-[(2,5-dimethoxyphenyl)carbamothioylamino]carbamate
PubChem CID970721
Molecular FormulaC11H15N3O4S
Molecular Weight285.33 g/mol
Exact Mass285.08
IUPAC Namemethyl N-[(2,5-dimethoxyphenyl)carbamothioylamino]carbamate
SMILESCOC(=O)NNC(=S)Nc1cc(OC)ccc1OC
InChIInChI=1S/C11H15N3O4S/c1-16-7-4-5-9(17-2)8(6-7)12-10(19)13-14-11(15)18-3/h4-6H,1-3H3,(H,14,15)(H2,12,13,19)
InChIKeyHGOIGIRHMZDEGJ-UHFFFAOYSA-N
XLogP1.26
TPSA80.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)thiourea
CID 800539
1-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-(2,5-dimethoxyphenyl)thiourea
CID 17283054
N-[(2,5-dimethoxyphenyl)carbamothioyl]-4-methylbenzamide
CID 817326
N-[(2,5-dimethoxyphenyl)carbamothioyl]-4-fluorobenzamide
CID 924135
4-bromo-N-[(2,5-dimethoxyphenyl)carbamothioyl]benzamide
CID 54792073
N-[(2,5-dimethoxyphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 3457464
N,N'-bis(2,5-dimethoxyphenyl)butanediamide
CID 1011774
1-(2,5-dimethoxyphenyl)-3-pyridin-4-ylthiourea
CID 19655598
N-(2,5-dimethoxyphenyl)-3,5-dimethylbenzamide
CID 918722
O-(4-hydroxyphenyl) N-(2,5-dimethoxyphenyl)carbamothioate
CID 88825166
methyl N-[(2,5-dimethoxyphenyl)sulfonylamino]carbamate
CID 8501055
1-(2,5-dimethoxyphenyl)-3-(2-methylsulfanylphenyl)thiourea
CID 19648706

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2,5-dimethoxyphenyl)carbamothioylamino]carbamate?
The IUPAC name of methyl N-[(2,5-dimethoxyphenyl)carbamothioylamino]carbamate (CID 970721) is methyl N-[(2,5-dimethoxyphenyl)carbamothioylamino]carbamate.
What is the SMILES notation for methyl N-[(2,5-dimethoxyphenyl)carbamothioylamino]carbamate?
The canonical SMILES for methyl N-[(2,5-dimethoxyphenyl)carbamothioylamino]carbamate is COC(=O)NNC(=S)Nc1cc(OC)ccc1OC.
What is the InChIKey of methyl N-[(2,5-dimethoxyphenyl)carbamothioylamino]carbamate?
The InChIKey is HGOIGIRHMZDEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4S/c1-16-7-4-5-9(17-2)8(6-7)12-10(19)13-14-11(15)18-3/h4-6H,1-3H3,(H,14,15)(H2,12,13,19).
What are the key properties of methyl N-[(2,5-dimethoxyphenyl)carbamothioylamino]carbamate?
methyl N-[(2,5-dimethoxyphenyl)carbamothioylamino]carbamate has a molecular weight of 285.33 g/mol, XLogP of 1.26, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2,5-dimethoxyphenyl)carbamothioylamino]carbamate is sourced from PubChem (CID 970721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).