N-(2-bromo-5-methylphenyl)-2-carbamothioylpentanamide

C13H17BrN2OS — CID 82757577

IUPACN-(2-bromo-5-methylphenyl)-2-carbamothioylpentanamide
SMILESCCCC(C(=O)Nc1cc(C)ccc1Br)C(N)=S
InChIInChI=1S/C13H17BrN2OS/c1-3-4-9(12(15)18)13(17)16-11-7-8(2)5-6-10(11)14/h5-7,9H,3-4H2,1-2H3,(H2,15,18)(H,16,17)
InChIKeyLRFGQQSIFBUCCU-UHFFFAOYSA-N
MW329.26 g/mol
LogP3.40
Rot. Bonds5

About N-(2-bromo-5-methylphenyl)-2-carbamothioylpentanamide

N-(2-bromo-5-methylphenyl)-2-carbamothioylpentanamide (PubChem CID 82757577) has the molecular formula C13H17BrN2OS and a molecular weight of 329.26 g/mol. Its IUPAC name is N-(2-bromo-5-methylphenyl)-2-carbamothioylpentanamide.

Molecular Properties

Compound NameN-(2-bromo-5-methylphenyl)-2-carbamothioylpentanamide
PubChem CID82757577
Molecular FormulaC13H17BrN2OS
Molecular Weight329.26 g/mol
Exact Mass328.02
IUPAC NameN-(2-bromo-5-methylphenyl)-2-carbamothioylpentanamide
SMILESCCCC(C(=O)Nc1cc(C)ccc1Br)C(N)=S
InChIInChI=1S/C13H17BrN2OS/c1-3-4-9(12(15)18)13(17)16-11-7-8(2)5-6-10(11)14/h5-7,9H,3-4H2,1-2H3,(H2,15,18)(H,16,17)
InChIKeyLRFGQQSIFBUCCU-UHFFFAOYSA-N
XLogP3.40
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 53.40
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-(2-bromo-5-methylphenyl)-2-methylpentanamide
CID 82706265
N-(2-bromo-5-methylphenyl)-2-cyanopentanamide
CID 82757658
2-carbamothioyl-N-(5-iodo-2-methylphenyl)pentanamide
CID 114257453
(2R)-2-amino-N-(2-bromo-5-methylphenyl)propanamide
CID 82757390
ethyl 2-[(2-bromo-5-methylphenyl)carbamoyl]-3,3-dimethylbutanoate
CID 116538239
(2-bromo-5-methylphenyl)urea
CID 82707313
(2-bromo-5-methylphenyl)thiourea
CID 82757187
2-carbamothioyl-N-(3-methyl-4-pyridinyl)pentanamide
CID 63672053
2-carbamothioyl-N-(2-chloro-4-iodophenyl)pentanamide
CID 107605669
N-(2-bromo-6-fluorophenyl)-2-carbamothioylpentanamide
CID 107600452
2-carbamothioyl-N-pyrimidin-5-ylpentanamide
CID 107588767
3-[[(2R)-2-aminopentanoyl]amino]-4-bromobenzoic acid
CID 114003951

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-5-methylphenyl)-2-carbamothioylpentanamide?
The IUPAC name of N-(2-bromo-5-methylphenyl)-2-carbamothioylpentanamide (CID 82757577) is N-(2-bromo-5-methylphenyl)-2-carbamothioylpentanamide.
What is the SMILES notation for N-(2-bromo-5-methylphenyl)-2-carbamothioylpentanamide?
The canonical SMILES for N-(2-bromo-5-methylphenyl)-2-carbamothioylpentanamide is CCCC(C(=O)Nc1cc(C)ccc1Br)C(N)=S.
What is the InChIKey of N-(2-bromo-5-methylphenyl)-2-carbamothioylpentanamide?
The InChIKey is LRFGQQSIFBUCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2OS/c1-3-4-9(12(15)18)13(17)16-11-7-8(2)5-6-10(11)14/h5-7,9H,3-4H2,1-2H3,(H2,15,18)(H,16,17).
What are the key properties of N-(2-bromo-5-methylphenyl)-2-carbamothioylpentanamide?
N-(2-bromo-5-methylphenyl)-2-carbamothioylpentanamide has a molecular weight of 329.26 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-5-methylphenyl)-2-carbamothioylpentanamide is sourced from PubChem (CID 82757577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).