N-[(3-bromophenyl)methyl]thiomorpholine-4-carboxamide

C12H15BrN2OS — CID 60601822

IUPACN-[(3-bromophenyl)methyl]thiomorpholine-4-carboxamide
SMILESO=C(NCc1cccc(Br)c1)N1CCSCC1
InChIInChI=1S/C12H15BrN2OS/c13-11-3-1-2-10(8-11)9-14-12(16)15-4-6-17-7-5-15/h1-3,8H,4-7,9H2,(H,14,16)
InChIKeyCTEYKJVAVIJKJY-UHFFFAOYSA-N
MW315.24 g/mol
LogP2.71
Rot. Bonds2

About N-[(3-bromophenyl)methyl]thiomorpholine-4-carboxamide

N-[(3-bromophenyl)methyl]thiomorpholine-4-carboxamide (PubChem CID 60601822) has the molecular formula C12H15BrN2OS and a molecular weight of 315.24 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]thiomorpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]thiomorpholine-4-carboxamide
PubChem CID60601822
Molecular FormulaC12H15BrN2OS
Molecular Weight315.24 g/mol
Exact Mass314.01
IUPAC NameN-[(3-bromophenyl)methyl]thiomorpholine-4-carboxamide
SMILESO=C(NCc1cccc(Br)c1)N1CCSCC1
InChIInChI=1S/C12H15BrN2OS/c13-11-3-1-2-10(8-11)9-14-12(16)15-4-6-17-7-5-15/h1-3,8H,4-7,9H2,(H,14,16)
InChIKeyCTEYKJVAVIJKJY-UHFFFAOYSA-N
XLogP2.71
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.24
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-bromophenyl)methyl]azepane-1-carboxamide
CID 60605583
4-acetyl-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide
CID 108898818
4-benzyl-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide
CID 108898851
tert-butyl 4-[(3-bromophenyl)methylcarbamoyl]piperazine-1-carboxylate
CID 60601996
4-(benzenesulfonyl)-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide
CID 60601958
N-[(3-bromophenyl)methyl]-4-(2-fluorophenyl)piperazine-1-carboxamide
CID 108898979
N-[[3-(2-methylpropoxy)phenyl]methyl]thiomorpholine-4-carboxamide
CID 60580826
N-[(3-bromophenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboxamide
CID 60605667
N-[(3-bromophenyl)methyl]-4-(2-methoxyphenyl)piperazine-1-carboxamide
CID 108898943
N-[[3-[(morpholine-4-carbonylamino)methyl]phenyl]methyl]morpholine-4-carboxamide
CID 118585548
N-[2-(3-bromophenyl)ethyl]piperazine-1-carboxamide
CID 82095179
(2S)-1-[(3-bromophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 54595787

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]thiomorpholine-4-carboxamide?
The IUPAC name of N-[(3-bromophenyl)methyl]thiomorpholine-4-carboxamide (CID 60601822) is N-[(3-bromophenyl)methyl]thiomorpholine-4-carboxamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]thiomorpholine-4-carboxamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]thiomorpholine-4-carboxamide is O=C(NCc1cccc(Br)c1)N1CCSCC1.
What is the InChIKey of N-[(3-bromophenyl)methyl]thiomorpholine-4-carboxamide?
The InChIKey is CTEYKJVAVIJKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2OS/c13-11-3-1-2-10(8-11)9-14-12(16)15-4-6-17-7-5-15/h1-3,8H,4-7,9H2,(H,14,16).
What are the key properties of N-[(3-bromophenyl)methyl]thiomorpholine-4-carboxamide?
N-[(3-bromophenyl)methyl]thiomorpholine-4-carboxamide has a molecular weight of 315.24 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]thiomorpholine-4-carboxamide is sourced from PubChem (CID 60601822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).