N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]-4-propan-2-ylbenzamide

C17H18IN3OS — CID 22781029

IUPACN-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]-4-propan-2-ylbenzamide
SMILESCc1nc(NC(=S)NC(=O)c2ccc(C(C)C)cc2)ccc1I
InChIInChI=1S/C17H18IN3OS/c1-10(2)12-4-6-13(7-5-12)16(22)21-17(23)20-15-9-8-14(18)11(3)19-15/h4-10H,1-3H3,(H2,19,20,21,22,23)
InChIKeySGIGSWLXTWQOFF-UHFFFAOYSA-N
MW439.32 g/mol
LogP4.24
Rot. Bonds3

About N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]-4-propan-2-ylbenzamide

N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]-4-propan-2-ylbenzamide (PubChem CID 22781029) has the molecular formula C17H18IN3OS and a molecular weight of 439.32 g/mol. Its IUPAC name is N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]-4-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]-4-propan-2-ylbenzamide
PubChem CID22781029
Molecular FormulaC17H18IN3OS
Molecular Weight439.32 g/mol
Exact Mass439.02
IUPAC NameN-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]-4-propan-2-ylbenzamide
SMILESCc1nc(NC(=S)NC(=O)c2ccc(C(C)C)cc2)ccc1I
InChIInChI=1S/C17H18IN3OS/c1-10(2)12-4-6-13(7-5-12)16(22)21-17(23)20-15-9-8-14(18)11(3)19-15/h4-10H,1-3H3,(H2,19,20,21,22,23)
InChIKeySGIGSWLXTWQOFF-UHFFFAOYSA-N
XLogP4.24
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.32
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]-4-propoxybenzamide
CID 22783177
N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]-4-phenylmethoxybenzamide
CID 17115038
N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]-3-methylbutanamide
CID 19629285
N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]-2,2-diphenylacetamide
CID 17115032
N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]-2-methoxybenzamide
CID 22778616
3-ethoxy-N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]benzamide
CID 1294776
(E)-N-(5-iodo-6-methyl-2-pyridinyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 19631485
N-[(4-acetamidophenyl)carbamothioyl]-4-propan-2-ylbenzamide
CID 17177592
5-iodo-2-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzoic acid
CID 5172275
N-[(4-aminophenyl)carbamothioyl]-4-propan-2-ylbenzamide;hydrochloride
CID 88531052
5-(2,5-dichlorophenyl)-N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]furan-2-carboxamide
CID 17316537
4-methyl-3-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzoic acid
CID 2294511

Frequently Asked Questions

What is the IUPAC name of N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]-4-propan-2-ylbenzamide?
The IUPAC name of N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]-4-propan-2-ylbenzamide (CID 22781029) is N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]-4-propan-2-ylbenzamide.
What is the SMILES notation for N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]-4-propan-2-ylbenzamide?
The canonical SMILES for N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]-4-propan-2-ylbenzamide is Cc1nc(NC(=S)NC(=O)c2ccc(C(C)C)cc2)ccc1I.
What is the InChIKey of N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]-4-propan-2-ylbenzamide?
The InChIKey is SGIGSWLXTWQOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18IN3OS/c1-10(2)12-4-6-13(7-5-12)16(22)21-17(23)20-15-9-8-14(18)11(3)19-15/h4-10H,1-3H3,(H2,19,20,21,22,23).
What are the key properties of N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]-4-propan-2-ylbenzamide?
N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]-4-propan-2-ylbenzamide has a molecular weight of 439.32 g/mol, XLogP of 4.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]-4-propan-2-ylbenzamide is sourced from PubChem (CID 22781029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).