4-bromo-N'-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-1H-pyrrole-2-carbohydrazide

C18H18BrN5O2S — CID 31421632

IUPAC4-bromo-N'-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-1H-pyrrole-2-carbohydrazide
SMILESCc1cc(C)cc(-n2ccnc2SCC(=O)NNC(=O)c2cc(Br)c[nH]2)c1
InChIInChI=1S/C18H18BrN5O2S/c1-11-5-12(2)7-14(6-11)24-4-3-20-18(24)27-10-16(25)22-23-17(26)15-8-13(19)9-21-15/h3-9,21H,10H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyNLVNIICNQOJYII-UHFFFAOYSA-N
MW448.35 g/mol
LogP3.13
Rot. Bonds5

About 4-bromo-N'-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-1H-pyrrole-2-carbohydrazide

4-bromo-N'-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-1H-pyrrole-2-carbohydrazide (PubChem CID 31421632) has the molecular formula C18H18BrN5O2S and a molecular weight of 448.35 g/mol. Its IUPAC name is 4-bromo-N'-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-1H-pyrrole-2-carbohydrazide.

Molecular Properties

Compound Name4-bromo-N'-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-1H-pyrrole-2-carbohydrazide
PubChem CID31421632
Molecular FormulaC18H18BrN5O2S
Molecular Weight448.35 g/mol
Exact Mass447.04
IUPAC Name4-bromo-N'-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-1H-pyrrole-2-carbohydrazide
SMILESCc1cc(C)cc(-n2ccnc2SCC(=O)NNC(=O)c2cc(Br)c[nH]2)c1
InChIInChI=1S/C18H18BrN5O2S/c1-11-5-12(2)7-14(6-11)24-4-3-20-18(24)27-10-16(25)22-23-17(26)15-8-13(19)9-21-15/h3-9,21H,10H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyNLVNIICNQOJYII-UHFFFAOYSA-N
XLogP3.13
TPSA91.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.35
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-ethylacetamide
CID 30803081
4-bromo-N'-[2-(2,5-dimethylphenyl)sulfanylacetyl]-1H-pyrrole-2-carbohydrazide
CID 9255783
2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 46806678
4-bromo-N'-[2-(4-fluorophenyl)sulfanylacetyl]-1H-pyrrole-2-carbohydrazide
CID 9256313
N-(3,4-dichlorophenyl)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
CID 4119321
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CID 24578161
3-[[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]amino]-N-propan-2-ylpropanamide
CID 55599705
2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 4166755
N'-[2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]pyridine-2-carbohydrazide
CID 18207204
2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(3-imidazol-1-ylpropyl)acetamide
CID 86977798
2-[1-(4-chlorophenyl)imidazol-2-yl]sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 3683998
N'-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N'-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-1H-pyrrole-2-carbohydrazide?
The IUPAC name of 4-bromo-N'-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-1H-pyrrole-2-carbohydrazide (CID 31421632) is 4-bromo-N'-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-1H-pyrrole-2-carbohydrazide.
What is the SMILES notation for 4-bromo-N'-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-1H-pyrrole-2-carbohydrazide?
The canonical SMILES for 4-bromo-N'-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-1H-pyrrole-2-carbohydrazide is Cc1cc(C)cc(-n2ccnc2SCC(=O)NNC(=O)c2cc(Br)c[nH]2)c1.
What is the InChIKey of 4-bromo-N'-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-1H-pyrrole-2-carbohydrazide?
The InChIKey is NLVNIICNQOJYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN5O2S/c1-11-5-12(2)7-14(6-11)24-4-3-20-18(24)27-10-16(25)22-23-17(26)15-8-13(19)9-21-15/h3-9,21H,10H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of 4-bromo-N'-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-1H-pyrrole-2-carbohydrazide?
4-bromo-N'-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-1H-pyrrole-2-carbohydrazide has a molecular weight of 448.35 g/mol, XLogP of 3.13, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N'-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-1H-pyrrole-2-carbohydrazide is sourced from PubChem (CID 31421632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).