N-(5-bromo-4-methyl-2-pyridinyl)-1-carbamothioylcyclopropane-1-carboxamide

C11H12BrN3OS — CID 80590582

IUPACN-(5-bromo-4-methyl-2-pyridinyl)-1-carbamothioylcyclopropane-1-carboxamide
SMILESCc1cc(NC(=O)C2(C(N)=S)CC2)ncc1Br
InChIInChI=1S/C11H12BrN3OS/c1-6-4-8(14-5-7(6)12)15-10(16)11(2-3-11)9(13)17/h4-5H,2-3H2,1H3,(H2,13,17)(H,14,15,16)
InChIKeyGRNCICXKNSTSEC-UHFFFAOYSA-N
MW314.21 g/mol
LogP2.16
Rot. Bonds3

About N-(5-bromo-4-methyl-2-pyridinyl)-1-carbamothioylcyclopropane-1-carboxamide

N-(5-bromo-4-methyl-2-pyridinyl)-1-carbamothioylcyclopropane-1-carboxamide (PubChem CID 80590582) has the molecular formula C11H12BrN3OS and a molecular weight of 314.21 g/mol. Its IUPAC name is N-(5-bromo-4-methyl-2-pyridinyl)-1-carbamothioylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-(5-bromo-4-methyl-2-pyridinyl)-1-carbamothioylcyclopropane-1-carboxamide
PubChem CID80590582
Molecular FormulaC11H12BrN3OS
Molecular Weight314.21 g/mol
Exact Mass312.99
IUPAC NameN-(5-bromo-4-methyl-2-pyridinyl)-1-carbamothioylcyclopropane-1-carboxamide
SMILESCc1cc(NC(=O)C2(C(N)=S)CC2)ncc1Br
InChIInChI=1S/C11H12BrN3OS/c1-6-4-8(14-5-7(6)12)15-10(16)11(2-3-11)9(13)17/h4-5H,2-3H2,1H3,(H2,13,17)(H,14,15,16)
InChIKeyGRNCICXKNSTSEC-UHFFFAOYSA-N
XLogP2.16
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.21
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-amino-N-(5-bromo-4-methyl-2-pyridinyl)cyclopropane-1-carboxamide
CID 79734115
N-(5-bromo-3-methyl-2-pyridinyl)-1-carbamothioylcyclopentane-1-carboxamide
CID 83170534
N-(5-bromo-4-methyl-2-pyridinyl)-3-ethylpyrrolidine-3-carboxamide
CID 79734509
N-(5-bromo-3-methyl-2-pyridinyl)-1-carbamothioylcycloheptane-1-carboxamide
CID 83166255
N-(3-bromo-5-methylphenyl)-1-carbamothioylcyclopropane-1-carboxamide
CID 107583687
1-carbamothioyl-N-(2,6-dibromo-4-methylphenyl)cyclobutane-1-carboxamide
CID 80592110
2-bromo-N-(5-bromo-4-methyl-2-pyridinyl)acetamide
CID 79734217
2-(1-aminocyclopentyl)-N-(5-bromo-4-methyl-2-pyridinyl)acetamide
CID 79734126
N-(5-bromo-6-methyl-2-pyridinyl)-1-carbamothioylcycloheptane-1-carboxamide
CID 79041182
N-(5-bromo-4-methyl-2-pyridinyl)-3-propylpyrrolidine-3-carboxamide
CID 79734821
5-bromo-4-methylpyridin-2-amine;N-(5-bromo-4-methyl-2-pyridinyl)acetamide
CID 162076548
(2S)-2-amino-N-(5-bromo-4-methyl-2-pyridinyl)propanamide
CID 79734122

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-4-methyl-2-pyridinyl)-1-carbamothioylcyclopropane-1-carboxamide?
The IUPAC name of N-(5-bromo-4-methyl-2-pyridinyl)-1-carbamothioylcyclopropane-1-carboxamide (CID 80590582) is N-(5-bromo-4-methyl-2-pyridinyl)-1-carbamothioylcyclopropane-1-carboxamide.
What is the SMILES notation for N-(5-bromo-4-methyl-2-pyridinyl)-1-carbamothioylcyclopropane-1-carboxamide?
The canonical SMILES for N-(5-bromo-4-methyl-2-pyridinyl)-1-carbamothioylcyclopropane-1-carboxamide is Cc1cc(NC(=O)C2(C(N)=S)CC2)ncc1Br.
What is the InChIKey of N-(5-bromo-4-methyl-2-pyridinyl)-1-carbamothioylcyclopropane-1-carboxamide?
The InChIKey is GRNCICXKNSTSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3OS/c1-6-4-8(14-5-7(6)12)15-10(16)11(2-3-11)9(13)17/h4-5H,2-3H2,1H3,(H2,13,17)(H,14,15,16).
What are the key properties of N-(5-bromo-4-methyl-2-pyridinyl)-1-carbamothioylcyclopropane-1-carboxamide?
N-(5-bromo-4-methyl-2-pyridinyl)-1-carbamothioylcyclopropane-1-carboxamide has a molecular weight of 314.21 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-4-methyl-2-pyridinyl)-1-carbamothioylcyclopropane-1-carboxamide is sourced from PubChem (CID 80590582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).