2-carbamothioyl-N-(3-methyl-4-pyridinyl)pentanamide

C12H17N3OS — CID 63672053

IUPAC2-carbamothioyl-N-(3-methyl-4-pyridinyl)pentanamide
SMILESCCCC(C(=O)Nc1ccncc1C)C(N)=S
InChIInChI=1S/C12H17N3OS/c1-3-4-9(11(13)17)12(16)15-10-5-6-14-7-8(10)2/h5-7,9H,3-4H2,1-2H3,(H2,13,17)(H,14,15,16)
InChIKeySFDXQHTYXUKFIC-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.03
Rot. Bonds5

About 2-carbamothioyl-N-(3-methyl-4-pyridinyl)pentanamide

2-carbamothioyl-N-(3-methyl-4-pyridinyl)pentanamide (PubChem CID 63672053) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is 2-carbamothioyl-N-(3-methyl-4-pyridinyl)pentanamide.

Molecular Properties

Compound Name2-carbamothioyl-N-(3-methyl-4-pyridinyl)pentanamide
PubChem CID63672053
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC Name2-carbamothioyl-N-(3-methyl-4-pyridinyl)pentanamide
SMILESCCCC(C(=O)Nc1ccncc1C)C(N)=S
InChIInChI=1S/C12H17N3OS/c1-3-4-9(11(13)17)12(16)15-10-5-6-14-7-8(10)2/h5-7,9H,3-4H2,1-2H3,(H2,13,17)(H,14,15,16)
InChIKeySFDXQHTYXUKFIC-UHFFFAOYSA-N
XLogP2.03
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-carbamothioyl-N-(5-iodo-2-methylphenyl)pentanamide
CID 114257453
2-carbamothioyl-N-pyrimidin-5-ylpentanamide
CID 107588767
3-amino-2-benzyl-N-(4-methyl-3-pyridinyl)-3-sulfanylidenepropanamide
CID 63327676
N-(2-bromo-5-methylphenyl)-2-carbamothioylpentanamide
CID 82757577
2-amino-3-methyl-N-(3-methyl-4-pyridinyl)butanamide
CID 77004212
3-(ethylamino)-2-methyl-N-(3-methyl-4-pyridinyl)propanamide
CID 63672051
(2R)-2-butylsulfanyl-N-(3-methyl-4-pyridinyl)propanamide
CID 95615900
N-(2-amino-2-sulfanylideneethyl)-N'-(3-methyl-4-pyridinyl)oxamide
CID 63671885
2-carbamothioyl-N-(2-chloro-4-iodophenyl)pentanamide
CID 107605669
1-butyl-3-(3-methyl-4-pyridinyl)urea
CID 103881201
1-methyl-3-(3-methyl-4-pyridinyl)urea
CID 103881209
2-amino-2-(4-methylphenyl)-N-(3-methyl-4-pyridinyl)acetamide
CID 106151710

Frequently Asked Questions

What is the IUPAC name of 2-carbamothioyl-N-(3-methyl-4-pyridinyl)pentanamide?
The IUPAC name of 2-carbamothioyl-N-(3-methyl-4-pyridinyl)pentanamide (CID 63672053) is 2-carbamothioyl-N-(3-methyl-4-pyridinyl)pentanamide.
What is the SMILES notation for 2-carbamothioyl-N-(3-methyl-4-pyridinyl)pentanamide?
The canonical SMILES for 2-carbamothioyl-N-(3-methyl-4-pyridinyl)pentanamide is CCCC(C(=O)Nc1ccncc1C)C(N)=S.
What is the InChIKey of 2-carbamothioyl-N-(3-methyl-4-pyridinyl)pentanamide?
The InChIKey is SFDXQHTYXUKFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-3-4-9(11(13)17)12(16)15-10-5-6-14-7-8(10)2/h5-7,9H,3-4H2,1-2H3,(H2,13,17)(H,14,15,16).
What are the key properties of 2-carbamothioyl-N-(3-methyl-4-pyridinyl)pentanamide?
2-carbamothioyl-N-(3-methyl-4-pyridinyl)pentanamide has a molecular weight of 251.35 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-N-(3-methyl-4-pyridinyl)pentanamide is sourced from PubChem (CID 63672053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).