[3-(methylcarbamothioylamino)phenyl] N-phenylcarbamate

C15H15N3O2S — CID 160992044

IUPAC[3-(methylcarbamothioylamino)phenyl] N-phenylcarbamate
SMILESCNC(=S)Nc1cccc(OC(=O)Nc2ccccc2)c1
InChIInChI=1S/C15H15N3O2S/c1-16-14(21)17-12-8-5-9-13(10-12)20-15(19)18-11-6-3-2-4-7-11/h2-10H,1H3,(H,18,19)(H2,16,17,21)
InChIKeyTUTJEXCMMKJPLL-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.21
Rot. Bonds3

About [3-(methylcarbamothioylamino)phenyl] N-phenylcarbamate

[3-(methylcarbamothioylamino)phenyl] N-phenylcarbamate (PubChem CID 160992044) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is [3-(methylcarbamothioylamino)phenyl] N-phenylcarbamate.

Molecular Properties

Compound Name[3-(methylcarbamothioylamino)phenyl] N-phenylcarbamate
PubChem CID160992044
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name[3-(methylcarbamothioylamino)phenyl] N-phenylcarbamate
SMILESCNC(=S)Nc1cccc(OC(=O)Nc2ccccc2)c1
InChIInChI=1S/C15H15N3O2S/c1-16-14(21)17-12-8-5-9-13(10-12)20-15(19)18-11-6-3-2-4-7-11/h2-10H,1H3,(H,18,19)(H2,16,17,21)
InChIKeyTUTJEXCMMKJPLL-UHFFFAOYSA-N
XLogP3.21
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-(phenoxycarbonylamino)phenyl] N-methylcarbamate
CID 134105214
[3-(propanoylamino)phenyl] N-phenylcarbamate
CID 57133762
[3-(methylcarbamoylamino)phenyl] N-(4-methylphenyl)carbamate
CID 134123027
1-(cyclodecapentaenyl)-3-methylthiourea
CID 166736589
[3-(2,4,4-trimethylpentan-2-ylcarbamothioylamino)phenyl] N-methylcarbamate
CID 88777476
phenyl N-[3-(methylaminomethyl)phenyl]carbamate
CID 43602480
(3,5-dimethoxyphenyl) N-phenylcarbamate
CID 23281948
[3-(methoxycarbothioylamino)phenyl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 54156007
1-(3-ethoxyphenyl)-3-phenylthiourea
CID 3249532
naphthalen-2-yl N-(phenylcarbamothioyl)carbamate
CID 21430704
[3-[[(E)-2-methylbut-2-enoyl]amino]phenyl] N-methylcarbamate
CID 6070588
[3-(methylcarbamoylamino)phenyl] N-(2,6-dichlorophenyl)carbamate
CID 134094489

Frequently Asked Questions

What is the IUPAC name of [3-(methylcarbamothioylamino)phenyl] N-phenylcarbamate?
The IUPAC name of [3-(methylcarbamothioylamino)phenyl] N-phenylcarbamate (CID 160992044) is [3-(methylcarbamothioylamino)phenyl] N-phenylcarbamate.
What is the SMILES notation for [3-(methylcarbamothioylamino)phenyl] N-phenylcarbamate?
The canonical SMILES for [3-(methylcarbamothioylamino)phenyl] N-phenylcarbamate is CNC(=S)Nc1cccc(OC(=O)Nc2ccccc2)c1.
What is the InChIKey of [3-(methylcarbamothioylamino)phenyl] N-phenylcarbamate?
The InChIKey is TUTJEXCMMKJPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c1-16-14(21)17-12-8-5-9-13(10-12)20-15(19)18-11-6-3-2-4-7-11/h2-10H,1H3,(H,18,19)(H2,16,17,21).
What are the key properties of [3-(methylcarbamothioylamino)phenyl] N-phenylcarbamate?
[3-(methylcarbamothioylamino)phenyl] N-phenylcarbamate has a molecular weight of 301.37 g/mol, XLogP of 3.21, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylcarbamothioylamino)phenyl] N-phenylcarbamate is sourced from PubChem (CID 160992044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).