[3-(methoxycarbothioylamino)phenyl] N-[3-(trifluoromethyl)phenyl]carbamate

C16H13F3N2O3S — CID 54156007

IUPAC[3-(methoxycarbothioylamino)phenyl] N-[3-(trifluoromethyl)phenyl]carbamate
SMILESCOC(=S)Nc1cccc(OC(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C16H13F3N2O3S/c1-23-15(25)21-12-6-3-7-13(9-12)24-14(22)20-11-5-2-4-10(8-11)16(17,18)19/h2-9H,1H3,(H,20,22)(H,21,25)
InChIKeyOLCDINNLKPGQHF-UHFFFAOYSA-N
MW370.35 g/mol
LogP4.66
Rot. Bonds3

About [3-(methoxycarbothioylamino)phenyl] N-[3-(trifluoromethyl)phenyl]carbamate

[3-(methoxycarbothioylamino)phenyl] N-[3-(trifluoromethyl)phenyl]carbamate (PubChem CID 54156007) has the molecular formula C16H13F3N2O3S and a molecular weight of 370.35 g/mol. Its IUPAC name is [3-(methoxycarbothioylamino)phenyl] N-[3-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Name[3-(methoxycarbothioylamino)phenyl] N-[3-(trifluoromethyl)phenyl]carbamate
PubChem CID54156007
Molecular FormulaC16H13F3N2O3S
Molecular Weight370.35 g/mol
Exact Mass370.06
IUPAC Name[3-(methoxycarbothioylamino)phenyl] N-[3-(trifluoromethyl)phenyl]carbamate
SMILESCOC(=S)Nc1cccc(OC(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C16H13F3N2O3S/c1-23-15(25)21-12-6-3-7-13(9-12)24-14(22)20-11-5-2-4-10(8-11)16(17,18)19/h2-9H,1H3,(H,20,22)(H,21,25)
InChIKeyOLCDINNLKPGQHF-UHFFFAOYSA-N
XLogP4.66
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.35
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-(methoxycarbothioylamino)phenyl] N-[3-(trifluoromethyl)phenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(trifluoromethyl)phenyl] N-(3-methylphenyl)carbamate
CID 4246326
1-(3-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 976911
O-methyl N-(3-tert-butylphenyl)carbamothioate
CID 4091377
1-(3,5-dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 971869
2-oxo-N-[3-(trifluoromethyl)phenyl]propanethioamide
CID 141059114
N-(3-propan-2-yloxyphenyl)-2-[3-(trifluoromethyl)anilino]acetamide
CID 54833563
1-(3-ethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 878376
N-[3-(trifluoromethyl)phenyl]ethanethioamide
CID 3038368
2,2,2-trifluoroethyl N-[3-(trifluoromethyl)phenyl]carbamate
CID 39871511
1,3-bis[3-(trifluoromethyl)phenyl]thiourea
CID 2803092
[3-(methylcarbamothioylamino)phenyl] N-phenylcarbamate
CID 160992044
N-(3-ethoxyphenyl)-2-[3-(trifluoromethyl)anilino]acetamide
CID 54833710

Frequently Asked Questions

What is the IUPAC name of [3-(methoxycarbothioylamino)phenyl] N-[3-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of [3-(methoxycarbothioylamino)phenyl] N-[3-(trifluoromethyl)phenyl]carbamate (CID 54156007) is [3-(methoxycarbothioylamino)phenyl] N-[3-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for [3-(methoxycarbothioylamino)phenyl] N-[3-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for [3-(methoxycarbothioylamino)phenyl] N-[3-(trifluoromethyl)phenyl]carbamate is COC(=S)Nc1cccc(OC(=O)Nc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of [3-(methoxycarbothioylamino)phenyl] N-[3-(trifluoromethyl)phenyl]carbamate?
The InChIKey is OLCDINNLKPGQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O3S/c1-23-15(25)21-12-6-3-7-13(9-12)24-14(22)20-11-5-2-4-10(8-11)16(17,18)19/h2-9H,1H3,(H,20,22)(H,21,25).
What are the key properties of [3-(methoxycarbothioylamino)phenyl] N-[3-(trifluoromethyl)phenyl]carbamate?
[3-(methoxycarbothioylamino)phenyl] N-[3-(trifluoromethyl)phenyl]carbamate has a molecular weight of 370.35 g/mol, XLogP of 4.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methoxycarbothioylamino)phenyl] N-[3-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 54156007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).