N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]-3-methylbutanamide

C12H16IN3OS — CID 19629285

IUPACN-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]-3-methylbutanamide
SMILESCc1nc(NC(=S)NC(=O)CC(C)C)ccc1I
InChIInChI=1S/C12H16IN3OS/c1-7(2)6-11(17)16-12(18)15-10-5-4-9(13)8(3)14-10/h4-5,7H,6H2,1-3H3,(H2,14,15,16,17,18)
InChIKeyOGRCXBGERLWVPR-UHFFFAOYSA-N
MW377.25 g/mol
LogP2.85
Rot. Bonds3

About N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]-3-methylbutanamide

N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]-3-methylbutanamide (PubChem CID 19629285) has the molecular formula C12H16IN3OS and a molecular weight of 377.25 g/mol. Its IUPAC name is N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]-3-methylbutanamide
PubChem CID19629285
Molecular FormulaC12H16IN3OS
Molecular Weight377.25 g/mol
Exact Mass377.01
IUPAC NameN-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]-3-methylbutanamide
SMILESCc1nc(NC(=S)NC(=O)CC(C)C)ccc1I
InChIInChI=1S/C12H16IN3OS/c1-7(2)6-11(17)16-12(18)15-10-5-4-9(13)8(3)14-10/h4-5,7H,6H2,1-3H3,(H2,14,15,16,17,18)
InChIKeyOGRCXBGERLWVPR-UHFFFAOYSA-N
XLogP2.85
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.25
LogP ≤ 52.85
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-propan-2-ylbenzamide
CID 22781029
N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]-2,2-diphenylacetamide
CID 17115032
(2S)-N-(5-iodo-6-methyl-2-pyridinyl)-2-methylbutanamide
CID 124608819
N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]-4-propoxybenzamide
CID 22783177
N-(5-iodo-6-methyl-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 75448255
N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]-4-phenylmethoxybenzamide
CID 17115038
3-ethoxy-N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]benzamide
CID 1294776
N-(5-iodo-6-methyl-2-pyridinyl)cyclobutanecarboxamide
CID 119042245
2-methyl-N-[4-(3-methylbutanoylcarbamothioylamino)phenyl]benzamide
CID 17251758
3-methyl-N-[(2-propan-2-ylphenyl)carbamothioyl]butanamide
CID 17094034
2-(3,5-dimethylphenoxy)-N-(5-iodo-6-methyl-2-pyridinyl)acetamide
CID 19630585
5-(2,5-dichlorophenyl)-N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]furan-2-carboxamide
CID 17316537

Frequently Asked Questions

What is the IUPAC name of N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]-3-methylbutanamide?
The IUPAC name of N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]-3-methylbutanamide (CID 19629285) is N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]-3-methylbutanamide.
What is the SMILES notation for N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]-3-methylbutanamide?
The canonical SMILES for N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]-3-methylbutanamide is Cc1nc(NC(=S)NC(=O)CC(C)C)ccc1I.
What is the InChIKey of N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]-3-methylbutanamide?
The InChIKey is OGRCXBGERLWVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16IN3OS/c1-7(2)6-11(17)16-12(18)15-10-5-4-9(13)8(3)14-10/h4-5,7H,6H2,1-3H3,(H2,14,15,16,17,18).
What are the key properties of N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]-3-methylbutanamide?
N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]-3-methylbutanamide has a molecular weight of 377.25 g/mol, XLogP of 2.85, 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]-3-methylbutanamide is sourced from PubChem (CID 19629285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).