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

C17H16IN5O3S — CID 17115026

IUPACN-[(5-iodo-2-pyridinyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESO=C(NC(=S)Nc1ccc(I)cn1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H16IN5O3S/c18-12-4-6-15(19-10-12)20-17(27)21-16(24)11-3-5-13(14(9-11)23(25)26)22-7-1-2-8-22/h3-6,9-10H,1-2,7-8H2,(H2,19,20,21,24,27)
InChIKeyKCAQEDPVFWQZGM-UHFFFAOYSA-N
MW497.32 g/mol
LogP3.32
Rot. Bonds4

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

N-[(5-iodo-2-pyridinyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 17115026) has the molecular formula C17H16IN5O3S and a molecular weight of 497.32 g/mol. Its IUPAC name is N-[(5-iodo-2-pyridinyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[(5-iodo-2-pyridinyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
PubChem CID17115026
Molecular FormulaC17H16IN5O3S
Molecular Weight497.32 g/mol
Exact Mass497.00
IUPAC NameN-[(5-iodo-2-pyridinyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESO=C(NC(=S)Nc1ccc(I)cn1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H16IN5O3S/c18-12-4-6-15(19-10-12)20-17(27)21-16(24)11-3-5-13(14(9-11)23(25)26)22-7-1-2-8-22/h3-6,9-10H,1-2,7-8H2,(H2,19,20,21,24,27)
InChIKeyKCAQEDPVFWQZGM-UHFFFAOYSA-N
XLogP3.32
TPSA100.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.32
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17104491
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
3-nitro-4-pyrrolidin-1-yl-N-[(2,4,6-trichlorophenyl)carbamothioyl]benzamide
CID 17114122
N-[(4-acetylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 22778455
N-[(2-chloro-3-pyridinyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17018388
N-[(3,4-dimethylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 22775998
N-(naphthalen-2-ylcarbamothioyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 22780082
N-[(2-methyl-1,3-dioxoisoindol-5-yl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 2977799
2-methyl-3-[(3-nitro-4-piperidin-1-ylbenzoyl)carbamothioylamino]benzoic acid
CID 17103439
N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17110208
N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 2967198

Frequently Asked Questions

What is the IUPAC name of N-[(5-iodo-2-pyridinyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[(5-iodo-2-pyridinyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 17115026) is N-[(5-iodo-2-pyridinyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[(5-iodo-2-pyridinyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[(5-iodo-2-pyridinyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is O=C(NC(=S)Nc1ccc(I)cn1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(5-iodo-2-pyridinyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The InChIKey is KCAQEDPVFWQZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16IN5O3S/c18-12-4-6-15(19-10-12)20-17(27)21-16(24)11-3-5-13(14(9-11)23(25)26)22-7-1-2-8-22/h3-6,9-10H,1-2,7-8H2,(H2,19,20,21,24,27).
What are the key properties of N-[(5-iodo-2-pyridinyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
N-[(5-iodo-2-pyridinyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 497.32 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-iodo-2-pyridinyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 17115026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).