(4-thiomorpholin-4-ylphenyl)methylcarbamic acid

C12H16N2O2S — CID 66632617

IUPAC(4-thiomorpholin-4-ylphenyl)methylcarbamic acid
SMILESO=C(O)NCc1ccc(N2CCSCC2)cc1
InChIInChI=1S/C12H16N2O2S/c15-12(16)13-9-10-1-3-11(4-2-10)14-5-7-17-8-6-14/h1-4,13H,5-9H2,(H,15,16)
InChIKeyMXHYYOADNCCEAP-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.01
Rot. Bonds3

About (4-thiomorpholin-4-ylphenyl)methylcarbamic acid

(4-thiomorpholin-4-ylphenyl)methylcarbamic acid (PubChem CID 66632617) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is (4-thiomorpholin-4-ylphenyl)methylcarbamic acid.

Molecular Properties

Compound Name(4-thiomorpholin-4-ylphenyl)methylcarbamic acid
PubChem CID66632617
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name(4-thiomorpholin-4-ylphenyl)methylcarbamic acid
SMILESO=C(O)NCc1ccc(N2CCSCC2)cc1
InChIInChI=1S/C12H16N2O2S/c15-12(16)13-9-10-1-3-11(4-2-10)14-5-7-17-8-6-14/h1-4,13H,5-9H2,(H,15,16)
InChIKeyMXHYYOADNCCEAP-UHFFFAOYSA-N
XLogP2.01
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(3-thiomorpholin-4-ylphenyl)methylcarbamic acid
CID 118480871
3,3-diphenyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]propanamide
CID 60521701
4-phenyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]butanamide
CID 60521527
2-(4-pyrrol-1-ylphenyl)-N-[(4-thiomorpholin-4-ylphenyl)methyl]acetamide
CID 55854175
1-cycloheptyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]urea
CID 71894125
1-pyrazolidin-4-yl-3-[(4-thiomorpholin-4-ylphenyl)methyl]urea
CID 75134247
N-[(4-thiomorpholin-4-ylphenyl)methyl]octanamide
CID 60521526
N'-methyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]pyrrolidine-1-carboximidamide
CID 110934083
hydroxy-methyl-[5-[(4-thiomorpholin-4-ylphenyl)methylcarbamoyl]furan-2-yl]azanium
CID 142990481
(4-thiomorpholin-4-ylphenyl)methanol
CID 20684072
N-[4-oxo-4-[(4-thiomorpholin-4-ylphenyl)methylamino]butan-2-yl]benzamide
CID 55854816
tert-butyl N-[3-oxo-3-[(4-thiomorpholin-4-ylphenyl)methylamino]propyl]carbamate
CID 47059291

Frequently Asked Questions

What is the IUPAC name of (4-thiomorpholin-4-ylphenyl)methylcarbamic acid?
The IUPAC name of (4-thiomorpholin-4-ylphenyl)methylcarbamic acid (CID 66632617) is (4-thiomorpholin-4-ylphenyl)methylcarbamic acid.
What is the SMILES notation for (4-thiomorpholin-4-ylphenyl)methylcarbamic acid?
The canonical SMILES for (4-thiomorpholin-4-ylphenyl)methylcarbamic acid is O=C(O)NCc1ccc(N2CCSCC2)cc1.
What is the InChIKey of (4-thiomorpholin-4-ylphenyl)methylcarbamic acid?
The InChIKey is MXHYYOADNCCEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c15-12(16)13-9-10-1-3-11(4-2-10)14-5-7-17-8-6-14/h1-4,13H,5-9H2,(H,15,16).
What are the key properties of (4-thiomorpholin-4-ylphenyl)methylcarbamic acid?
(4-thiomorpholin-4-ylphenyl)methylcarbamic acid has a molecular weight of 252.34 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-thiomorpholin-4-ylphenyl)methylcarbamic acid is sourced from PubChem (CID 66632617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).