N-[1-(3-bromophenyl)ethyl]-1-carbamothioylcyclopropane-1-carboxamide

C13H15BrN2OS — CID 80589225

IUPACN-[1-(3-bromophenyl)ethyl]-1-carbamothioylcyclopropane-1-carboxamide
SMILESCC(NC(=O)C1(C(N)=S)CC1)c1cccc(Br)c1
InChIInChI=1S/C13H15BrN2OS/c1-8(9-3-2-4-10(14)7-9)16-12(17)13(5-6-13)11(15)18/h2-4,7-8H,5-6H2,1H3,(H2,15,18)(H,16,17)
InChIKeyHLJLMNRDWWMKIK-UHFFFAOYSA-N
MW327.25 g/mol
LogP2.69
Rot. Bonds4

About N-[1-(3-bromophenyl)ethyl]-1-carbamothioylcyclopropane-1-carboxamide

N-[1-(3-bromophenyl)ethyl]-1-carbamothioylcyclopropane-1-carboxamide (PubChem CID 80589225) has the molecular formula C13H15BrN2OS and a molecular weight of 327.25 g/mol. Its IUPAC name is N-[1-(3-bromophenyl)ethyl]-1-carbamothioylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[1-(3-bromophenyl)ethyl]-1-carbamothioylcyclopropane-1-carboxamide
PubChem CID80589225
Molecular FormulaC13H15BrN2OS
Molecular Weight327.25 g/mol
Exact Mass326.01
IUPAC NameN-[1-(3-bromophenyl)ethyl]-1-carbamothioylcyclopropane-1-carboxamide
SMILESCC(NC(=O)C1(C(N)=S)CC1)c1cccc(Br)c1
InChIInChI=1S/C13H15BrN2OS/c1-8(9-3-2-4-10(14)7-9)16-12(17)13(5-6-13)11(15)18/h2-4,7-8H,5-6H2,1H3,(H2,15,18)(H,16,17)
InChIKeyHLJLMNRDWWMKIK-UHFFFAOYSA-N
XLogP2.69
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.25
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[1-(3-bromophenyl)ethyl]-1-carbamothioylcyclopropane-1-carboxamide 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

N-[1-(3-bromophenyl)ethyl]-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80597244
1-(aminomethyl)-N-[(1R)-1-(3-bromophenyl)ethyl]cyclopropane-1-carboxamide
CID 115453559
N-[1-(3-bromophenyl)ethyl]-1-methylcyclopentane-1-carboxamide
CID 112726205
1-carbamothioyl-N-[1-(4-methylphenyl)ethyl]cyclopropane-1-carboxamide
CID 80590171
1-(aminomethyl)-N-[1-(3-bromophenyl)ethyl]cyclobutane-1-carboxamide
CID 113311577
1-(aminomethyl)-N-[1-(3-bromophenyl)ethyl]cyclopentane-1-carboxamide;hydrochloride
CID 119716410
1-(aminomethyl)-N-[(1R)-1-(3-bromophenyl)ethyl]cycloheptane-1-carboxamide
CID 115444286
1-carbamothioyl-N-[1-(4-chlorophenyl)ethyl]cyclopropane-1-carboxamide
CID 80589221
1-N'-[(1S)-1-phenylethyl]cyclopropane-1,1-dicarboxamide
CID 68623726
N-[1-(3-bromophenyl)ethyl]-2-methylpropanamide
CID 55029103
2-(1-aminocyclopentyl)-N-[1-(3-bromophenyl)ethyl]acetamide
CID 64685994
2-amino-N-[1-(3-bromophenyl)ethyl]propanamide;hydrochloride
CID 119285491

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromophenyl)ethyl]-1-carbamothioylcyclopropane-1-carboxamide?
The IUPAC name of N-[1-(3-bromophenyl)ethyl]-1-carbamothioylcyclopropane-1-carboxamide (CID 80589225) is N-[1-(3-bromophenyl)ethyl]-1-carbamothioylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[1-(3-bromophenyl)ethyl]-1-carbamothioylcyclopropane-1-carboxamide?
The canonical SMILES for N-[1-(3-bromophenyl)ethyl]-1-carbamothioylcyclopropane-1-carboxamide is CC(NC(=O)C1(C(N)=S)CC1)c1cccc(Br)c1.
What is the InChIKey of N-[1-(3-bromophenyl)ethyl]-1-carbamothioylcyclopropane-1-carboxamide?
The InChIKey is HLJLMNRDWWMKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2OS/c1-8(9-3-2-4-10(14)7-9)16-12(17)13(5-6-13)11(15)18/h2-4,7-8H,5-6H2,1H3,(H2,15,18)(H,16,17).
What are the key properties of N-[1-(3-bromophenyl)ethyl]-1-carbamothioylcyclopropane-1-carboxamide?
N-[1-(3-bromophenyl)ethyl]-1-carbamothioylcyclopropane-1-carboxamide has a molecular weight of 327.25 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromophenyl)ethyl]-1-carbamothioylcyclopropane-1-carboxamide is sourced from PubChem (CID 80589225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).