ethyl N-[(3-methoxyphenyl)carbamothioylamino]carbamate

C11H15N3O3S — CID 2823947

IUPACethyl N-[(3-methoxyphenyl)carbamothioylamino]carbamate
SMILESCCOC(=O)NNC(=S)Nc1cccc(OC)c1
InChIInChI=1S/C11H15N3O3S/c1-3-17-11(15)14-13-10(18)12-8-5-4-6-9(7-8)16-2/h4-7H,3H2,1-2H3,(H,14,15)(H2,12,13,18)
InChIKeyHYBFIIMONKYMNI-UHFFFAOYSA-N
MW269.33 g/mol
LogP1.64
Rot. Bonds3

About ethyl N-[(3-methoxyphenyl)carbamothioylamino]carbamate

ethyl N-[(3-methoxyphenyl)carbamothioylamino]carbamate (PubChem CID 2823947) has the molecular formula C11H15N3O3S and a molecular weight of 269.33 g/mol. Its IUPAC name is ethyl N-[(3-methoxyphenyl)carbamothioylamino]carbamate.

Molecular Properties

Compound Nameethyl N-[(3-methoxyphenyl)carbamothioylamino]carbamate
PubChem CID2823947
Molecular FormulaC11H15N3O3S
Molecular Weight269.33 g/mol
Exact Mass269.08
IUPAC Nameethyl N-[(3-methoxyphenyl)carbamothioylamino]carbamate
SMILESCCOC(=O)NNC(=S)Nc1cccc(OC)c1
InChIInChI=1S/C11H15N3O3S/c1-3-17-11(15)14-13-10(18)12-8-5-4-6-9(7-8)16-2/h4-7H,3H2,1-2H3,(H,14,15)(H2,12,13,18)
InChIKeyHYBFIIMONKYMNI-UHFFFAOYSA-N
XLogP1.64
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

ethyl 2-[(3-methoxyphenyl)carbamothioylamino]acetate
CID 2211509
ethyl 3-[(3-methoxyphenyl)carbamothioylamino]benzoate
CID 19687779
ethyl N-[(3-methoxyphenyl)carbamoyl]carbamate
CID 13221153
ethyl 4-[(3-methoxyphenyl)carbamothioylamino]benzoate
CID 976671
1-[[2-(2-methoxyanilino)acetyl]amino]-3-(3-methoxyphenyl)thiourea
CID 8617883
ethyl 3-[2-[(3-methoxyphenyl)carbamoyl]hydrazinyl]-3-oxopropanoate
CID 90370606
1-(3-methoxyphenyl)-3-(thiophene-2-carbonylamino)thiourea
CID 8000996
ethyl N-[(3-iodophenyl)carbamothioyl]carbamate
CID 86625894
1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)carbamothioylamino]thiourea
CID 8659006
1-(3-chloro-2-methylphenyl)-3-[(3-methoxyphenyl)carbamothioylamino]thiourea
CID 8658991
1-[(3-hydroxynaphthalene-2-carbonyl)amino]-3-(3-methoxyphenyl)thiourea
CID 8000990
1-(3-methoxyphenyl)-3-[3-(4-methylphenyl)sulfonylpropanoylamino]thiourea
CID 9158195

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(3-methoxyphenyl)carbamothioylamino]carbamate?
The IUPAC name of ethyl N-[(3-methoxyphenyl)carbamothioylamino]carbamate (CID 2823947) is ethyl N-[(3-methoxyphenyl)carbamothioylamino]carbamate.
What is the SMILES notation for ethyl N-[(3-methoxyphenyl)carbamothioylamino]carbamate?
The canonical SMILES for ethyl N-[(3-methoxyphenyl)carbamothioylamino]carbamate is CCOC(=O)NNC(=S)Nc1cccc(OC)c1.
What is the InChIKey of ethyl N-[(3-methoxyphenyl)carbamothioylamino]carbamate?
The InChIKey is HYBFIIMONKYMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3S/c1-3-17-11(15)14-13-10(18)12-8-5-4-6-9(7-8)16-2/h4-7H,3H2,1-2H3,(H,14,15)(H2,12,13,18).
What are the key properties of ethyl N-[(3-methoxyphenyl)carbamothioylamino]carbamate?
ethyl N-[(3-methoxyphenyl)carbamothioylamino]carbamate has a molecular weight of 269.33 g/mol, XLogP of 1.64, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(3-methoxyphenyl)carbamothioylamino]carbamate is sourced from PubChem (CID 2823947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).