N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

C18H18BrN5O3S — CID 17104491

IUPACN-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESCc1nc(NC(=S)NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)ccc1Br
InChIInChI=1S/C18H18BrN5O3S/c1-11-13(19)5-7-16(20-11)21-18(28)22-17(25)12-4-6-14(15(10-12)24(26)27)23-8-2-3-9-23/h4-7,10H,2-3,8-9H2,1H3,(H2,20,21,22,25,28)
InChIKeyOFKDUWLTCHRCRX-UHFFFAOYSA-N
MW464.35 g/mol
LogP3.79
Rot. Bonds4

About N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 17104491) has the molecular formula C18H18BrN5O3S and a molecular weight of 464.35 g/mol. Its IUPAC name is N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
PubChem CID17104491
Molecular FormulaC18H18BrN5O3S
Molecular Weight464.35 g/mol
Exact Mass463.03
IUPAC NameN-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESCc1nc(NC(=S)NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)ccc1Br
InChIInChI=1S/C18H18BrN5O3S/c1-11-13(19)5-7-16(20-11)21-18(28)22-17(25)12-4-6-14(15(10-12)24(26)27)23-8-2-3-9-23/h4-7,10H,2-3,8-9H2,1H3,(H2,20,21,22,25,28)
InChIKeyOFKDUWLTCHRCRX-UHFFFAOYSA-N
XLogP3.79
TPSA100.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.35
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-bromo-2-methylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17113746
N-[(5-iodo-2-pyridinyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17115026
methyl 4-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate
CID 17103774
N-[(3,4-dimethylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 22775998
N-[(4-acetylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 22778455
3-nitro-N-[(4-nitrophenyl)carbamothioyl]-4-pyrrolidin-1-ylbenzamide
CID 22776436
3-nitro-4-pyrrolidin-1-yl-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
CID 22781099
2-methyl-3-[(3-nitro-4-piperidin-1-ylbenzoyl)carbamothioylamino]benzoic acid
CID 17103439
3-nitro-4-pyrrolidin-1-yl-N-[(2,4,6-trichlorophenyl)carbamothioyl]benzamide
CID 17114122
N-(naphthalen-2-ylcarbamothioyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 22780082
N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17110208
N-[(4-bromo-2-methylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17113794

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 17104491) is N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is Cc1nc(NC(=S)NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)ccc1Br.
What is the InChIKey of N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The InChIKey is OFKDUWLTCHRCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN5O3S/c1-11-13(19)5-7-16(20-11)21-18(28)22-17(25)12-4-6-14(15(10-12)24(26)27)23-8-2-3-9-23/h4-7,10H,2-3,8-9H2,1H3,(H2,20,21,22,25,28).
What are the key properties of N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 464.35 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 17104491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).