N-(4-amino-2-bromophenyl)-2-methylthiolane-2-carboxamide

C12H15BrN2OS — CID 81456576

IUPACN-(4-amino-2-bromophenyl)-2-methylthiolane-2-carboxamide
SMILESCC1(C(=O)Nc2ccc(N)cc2Br)CCCS1
InChIInChI=1S/C12H15BrN2OS/c1-12(5-2-6-17-12)11(16)15-10-4-3-8(14)7-9(10)13/h3-4,7H,2,5-6,14H2,1H3,(H,15,16)
InChIKeyWCLVRXBMVFZFQO-UHFFFAOYSA-N
MW315.24 g/mol
LogP3.26
Rot. Bonds2

About N-(4-amino-2-bromophenyl)-2-methylthiolane-2-carboxamide

N-(4-amino-2-bromophenyl)-2-methylthiolane-2-carboxamide (PubChem CID 81456576) has the molecular formula C12H15BrN2OS and a molecular weight of 315.24 g/mol. Its IUPAC name is N-(4-amino-2-bromophenyl)-2-methylthiolane-2-carboxamide.

Molecular Properties

Compound NameN-(4-amino-2-bromophenyl)-2-methylthiolane-2-carboxamide
PubChem CID81456576
Molecular FormulaC12H15BrN2OS
Molecular Weight315.24 g/mol
Exact Mass314.01
IUPAC NameN-(4-amino-2-bromophenyl)-2-methylthiolane-2-carboxamide
SMILESCC1(C(=O)Nc2ccc(N)cc2Br)CCCS1
InChIInChI=1S/C12H15BrN2OS/c1-12(5-2-6-17-12)11(16)15-10-4-3-8(14)7-9(10)13/h3-4,7H,2,5-6,14H2,1H3,(H,15,16)
InChIKeyWCLVRXBMVFZFQO-UHFFFAOYSA-N
XLogP3.26
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.24
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-amino-2-bromophenyl)-2-methylthiolane-2-carboxamide?
The IUPAC name of N-(4-amino-2-bromophenyl)-2-methylthiolane-2-carboxamide (CID 81456576) is N-(4-amino-2-bromophenyl)-2-methylthiolane-2-carboxamide.
What is the SMILES notation for N-(4-amino-2-bromophenyl)-2-methylthiolane-2-carboxamide?
The canonical SMILES for N-(4-amino-2-bromophenyl)-2-methylthiolane-2-carboxamide is CC1(C(=O)Nc2ccc(N)cc2Br)CCCS1.
What is the InChIKey of N-(4-amino-2-bromophenyl)-2-methylthiolane-2-carboxamide?
The InChIKey is WCLVRXBMVFZFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2OS/c1-12(5-2-6-17-12)11(16)15-10-4-3-8(14)7-9(10)13/h3-4,7H,2,5-6,14H2,1H3,(H,15,16).
What are the key properties of N-(4-amino-2-bromophenyl)-2-methylthiolane-2-carboxamide?
N-(4-amino-2-bromophenyl)-2-methylthiolane-2-carboxamide has a molecular weight of 315.24 g/mol, XLogP of 3.26, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-2-bromophenyl)-2-methylthiolane-2-carboxamide is sourced from PubChem (CID 81456576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).