(3-thiomorpholin-4-ylphenyl)methylcarbamic acid

C12H16N2O2S — CID 118480871

IUPAC(3-thiomorpholin-4-ylphenyl)methylcarbamic acid
SMILESO=C(O)NCc1cccc(N2CCSCC2)c1
InChIInChI=1S/C12H16N2O2S/c15-12(16)13-9-10-2-1-3-11(8-10)14-4-6-17-7-5-14/h1-3,8,13H,4-7,9H2,(H,15,16)
InChIKeyAWNJMQFYWQTBMV-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.01
Rot. Bonds3

About (3-thiomorpholin-4-ylphenyl)methylcarbamic acid

(3-thiomorpholin-4-ylphenyl)methylcarbamic acid (PubChem CID 118480871) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is (3-thiomorpholin-4-ylphenyl)methylcarbamic acid.

Molecular Properties

Compound Name(3-thiomorpholin-4-ylphenyl)methylcarbamic acid
PubChem CID118480871
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name(3-thiomorpholin-4-ylphenyl)methylcarbamic acid
SMILESO=C(O)NCc1cccc(N2CCSCC2)c1
InChIInChI=1S/C12H16N2O2S/c15-12(16)13-9-10-2-1-3-11(8-10)14-4-6-17-7-5-14/h1-3,8,13H,4-7,9H2,(H,15,16)
InChIKeyAWNJMQFYWQTBMV-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

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Related Compounds

(4-thiomorpholin-4-ylphenyl)methylcarbamic acid
CID 66632617
N-[(3-pyrrolidin-1-ylphenyl)methyl]benzamide
CID 91394219
4-phenyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]butanamide
CID 60521527
N-[(3-bromophenyl)methyl]thiomorpholine-4-carboxamide
CID 60601822
N-[[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]phenyl]methyl]benzamide
CID 23108907
3,3-diphenyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]propanamide
CID 60521701
1-[3-(4-acetylpiperazin-1-yl)phenyl]-3-benzylurea
CID 110368197
2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropanamide
CID 108961842
(2R)-2-(2-propan-2-ylimidazol-1-yl)-N-[(3-pyrrolidin-1-ylphenyl)methyl]propanamide
CID 97200953
N-[(3-chlorophenyl)methyl]-4-phenylpiperazine-1-carboxamide
CID 110301195
2-[3-(azepan-1-yl)phenyl]acetic acid
CID 79695336
1,7-dimethyl-N-[(3-pyrrolidin-1-ylphenyl)methyl]indole-2-carboxamide
CID 72880637

Frequently Asked Questions

What is the IUPAC name of (3-thiomorpholin-4-ylphenyl)methylcarbamic acid?
The IUPAC name of (3-thiomorpholin-4-ylphenyl)methylcarbamic acid (CID 118480871) is (3-thiomorpholin-4-ylphenyl)methylcarbamic acid.
What is the SMILES notation for (3-thiomorpholin-4-ylphenyl)methylcarbamic acid?
The canonical SMILES for (3-thiomorpholin-4-ylphenyl)methylcarbamic acid is O=C(O)NCc1cccc(N2CCSCC2)c1.
What is the InChIKey of (3-thiomorpholin-4-ylphenyl)methylcarbamic acid?
The InChIKey is AWNJMQFYWQTBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c15-12(16)13-9-10-2-1-3-11(8-10)14-4-6-17-7-5-14/h1-3,8,13H,4-7,9H2,(H,15,16).
What are the key properties of (3-thiomorpholin-4-ylphenyl)methylcarbamic acid?
(3-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 (3-thiomorpholin-4-ylphenyl)methylcarbamic acid is sourced from PubChem (CID 118480871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).