N-[(4-bromophenyl)carbamothioyl]cyclopentanecarboxamide

C13H15BrN2OS — CID 4924375

IUPACN-[(4-bromophenyl)carbamothioyl]cyclopentanecarboxamide
SMILESO=C(NC(=S)Nc1ccc(Br)cc1)C1CCCC1
InChIInChI=1S/C13H15BrN2OS/c14-10-5-7-11(8-6-10)15-13(18)16-12(17)9-3-1-2-4-9/h5-9H,1-4H2,(H2,15,16,17,18)
InChIKeyDHHWIWLZNBEPSH-UHFFFAOYSA-N
MW327.25 g/mol
LogP3.45
Rot. Bonds2

About N-[(4-bromophenyl)carbamothioyl]cyclopentanecarboxamide

N-[(4-bromophenyl)carbamothioyl]cyclopentanecarboxamide (PubChem CID 4924375) has the molecular formula C13H15BrN2OS and a molecular weight of 327.25 g/mol. Its IUPAC name is N-[(4-bromophenyl)carbamothioyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)carbamothioyl]cyclopentanecarboxamide
PubChem CID4924375
Molecular FormulaC13H15BrN2OS
Molecular Weight327.25 g/mol
Exact Mass326.01
IUPAC NameN-[(4-bromophenyl)carbamothioyl]cyclopentanecarboxamide
SMILESO=C(NC(=S)Nc1ccc(Br)cc1)C1CCCC1
InChIInChI=1S/C13H15BrN2OS/c14-10-5-7-11(8-6-10)15-13(18)16-12(17)9-3-1-2-4-9/h5-9H,1-4H2,(H2,15,16,17,18)
InChIKeyDHHWIWLZNBEPSH-UHFFFAOYSA-N
XLogP3.45
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.25
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chlorophenyl)carbamothioyl]cyclopentanecarboxamide
CID 4924371
N-(4-bromophenyl)cyclohexanecarboxamide
CID 531820
N-[(4-methoxyphenyl)carbamothioyl]cyclopentanecarboxamide
CID 4924408
N-[(4-nitrophenyl)carbamothioyl]cyclopentanecarboxamide
CID 4924453
N-[(4-nitrophenyl)carbamothioyl]cyclohexanecarboxamide
CID 3335172
4-(cyclohexanecarbonylcarbamothioylamino)-N,N-dimethylbenzamide
CID 17231493
N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]cyclohexanecarboxamide
CID 17130720
N-[(4-propoxyphenyl)carbamothioyl]cyclohexanecarboxamide
CID 4943225
N-[4-(cyclopropanecarbonylamino)phenyl]cyclohexanecarboxamide
CID 25276011
N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]cyclopentanecarboxamide
CID 2412835
N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]cyclohexanecarboxamide
CID 1015506
N-[[4-(2,2-dimethylpropylsulfonyl)phenyl]carbamothioyl]cyclobutanecarboxamide
CID 159518613

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)carbamothioyl]cyclopentanecarboxamide?
The IUPAC name of N-[(4-bromophenyl)carbamothioyl]cyclopentanecarboxamide (CID 4924375) is N-[(4-bromophenyl)carbamothioyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[(4-bromophenyl)carbamothioyl]cyclopentanecarboxamide?
The canonical SMILES for N-[(4-bromophenyl)carbamothioyl]cyclopentanecarboxamide is O=C(NC(=S)Nc1ccc(Br)cc1)C1CCCC1.
What is the InChIKey of N-[(4-bromophenyl)carbamothioyl]cyclopentanecarboxamide?
The InChIKey is DHHWIWLZNBEPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2OS/c14-10-5-7-11(8-6-10)15-13(18)16-12(17)9-3-1-2-4-9/h5-9H,1-4H2,(H2,15,16,17,18).
What are the key properties of N-[(4-bromophenyl)carbamothioyl]cyclopentanecarboxamide?
N-[(4-bromophenyl)carbamothioyl]cyclopentanecarboxamide has a molecular weight of 327.25 g/mol, XLogP of 3.45, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)carbamothioyl]cyclopentanecarboxamide is sourced from PubChem (CID 4924375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).