N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]pyridine-3-carboxamide

C16H16N4O3S — CID 2043605

IUPACN-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]pyridine-3-carboxamide
SMILESCOc1ccc(CC(=O)NNC(=S)NC(=O)c2cccnc2)cc1
InChIInChI=1S/C16H16N4O3S/c1-23-13-6-4-11(5-7-13)9-14(21)19-20-16(24)18-15(22)12-3-2-8-17-10-12/h2-8,10H,9H2,1H3,(H,19,21)(H2,18,20,22,24)
InChIKeyHRSBUDQDZCRYCG-UHFFFAOYSA-N
MW344.40 g/mol
LogP0.97
Rot. Bonds4

About N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]pyridine-3-carboxamide

N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]pyridine-3-carboxamide (PubChem CID 2043605) has the molecular formula C16H16N4O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]pyridine-3-carboxamide
PubChem CID2043605
Molecular FormulaC16H16N4O3S
Molecular Weight344.40 g/mol
Exact Mass344.09
IUPAC NameN-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]pyridine-3-carboxamide
SMILESCOc1ccc(CC(=O)NNC(=S)NC(=O)c2cccnc2)cc1
InChIInChI=1S/C16H16N4O3S/c1-23-13-6-4-11(5-7-13)9-14(21)19-20-16(24)18-15(22)12-3-2-8-17-10-12/h2-8,10H,9H2,1H3,(H,19,21)(H2,18,20,22,24)
InChIKeyHRSBUDQDZCRYCG-UHFFFAOYSA-N
XLogP0.97
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(3,4-dimethylphenoxy)acetyl]pyridine-3-carbohydrazide
CID 774755
3-methoxy-N'-(3-pyridinylcarbonyl)benzohydrazide
CID 789910
N-[[(2-hydroxybenzoyl)amino]carbamothioyl]pyridine-3-carboxamide
CID 1933112
N'-[2-(4-methoxyphenyl)acetyl]pyridine-2-carbohydrazide
CID 5099490
N-({N'-[(1E)-1-(4-Methoxyphenyl)ethylidene]hydrazinecarbonyl}methyl)pyridine-3-carboxamide
CID 9657252
N'-[3-(2-methoxyphenyl)propanoyl]pyridine-4-carbohydrazide
CID 24981766
(E)-N'-[3-(4-Methoxyphenyl)propenoyl]isonicotinohydrazide
CID 25032868
N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]pyridine-2-carboxamide
CID 130380038
N'-[(E)-(4-methoxyphenyl)methylidene]pyridine-3-carbohydrazide
CID 5331161
Nicotinic acid (2-methoxy-benzylidene)-hydrazide
CID 6880286
N-[2-(4-methoxyphenyl)ethyl]pyridine-3-carboxamide
CID 790423
4-ethoxy-N-(pyridin-3-ylmethylcarbamothioyl)benzamide
CID 880268

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]pyridine-3-carboxamide?
The IUPAC name of N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]pyridine-3-carboxamide (CID 2043605) is N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]pyridine-3-carboxamide?
The canonical SMILES for N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]pyridine-3-carboxamide is COc1ccc(CC(=O)NNC(=S)NC(=O)c2cccnc2)cc1.
What is the InChIKey of N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]pyridine-3-carboxamide?
The InChIKey is HRSBUDQDZCRYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S/c1-23-13-6-4-11(5-7-13)9-14(21)19-20-16(24)18-15(22)12-3-2-8-17-10-12/h2-8,10H,9H2,1H3,(H,19,21)(H2,18,20,22,24).
What are the key properties of N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]pyridine-3-carboxamide?
N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]pyridine-3-carboxamide has a molecular weight of 344.40 g/mol, XLogP of 0.97, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]pyridine-3-carboxamide is sourced from PubChem (CID 2043605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).