6-chloro-N-[(4-pentoxyphenyl)carbamothioyl]pyridine-3-carboxamide

C18H20ClN3O2S — CID 59786831

IUPAC6-chloro-N-[(4-pentoxyphenyl)carbamothioyl]pyridine-3-carboxamide
SMILESCCCCCOc1ccc(NC(=S)NC(=O)c2ccc(Cl)nc2)cc1
InChIInChI=1S/C18H20ClN3O2S/c1-2-3-4-11-24-15-8-6-14(7-9-15)21-18(25)22-17(23)13-5-10-16(19)20-12-13/h5-10,12H,2-4,11H2,1H3,(H2,21,22,23,25)
InChIKeyOQTNLDLULOZDAD-UHFFFAOYSA-N
MW377.90 g/mol
LogP4.43
Rot. Bonds7

About 6-chloro-N-[(4-pentoxyphenyl)carbamothioyl]pyridine-3-carboxamide

6-chloro-N-[(4-pentoxyphenyl)carbamothioyl]pyridine-3-carboxamide (PubChem CID 59786831) has the molecular formula C18H20ClN3O2S and a molecular weight of 377.90 g/mol. Its IUPAC name is 6-chloro-N-[(4-pentoxyphenyl)carbamothioyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(4-pentoxyphenyl)carbamothioyl]pyridine-3-carboxamide
PubChem CID59786831
Molecular FormulaC18H20ClN3O2S
Molecular Weight377.90 g/mol
Exact Mass377.10
IUPAC Name6-chloro-N-[(4-pentoxyphenyl)carbamothioyl]pyridine-3-carboxamide
SMILESCCCCCOc1ccc(NC(=S)NC(=O)c2ccc(Cl)nc2)cc1
InChIInChI=1S/C18H20ClN3O2S/c1-2-3-4-11-24-15-8-6-14(7-9-15)21-18(25)22-17(23)13-5-10-16(19)20-12-13/h5-10,12H,2-4,11H2,1H3,(H2,21,22,23,25)
InChIKeyOQTNLDLULOZDAD-UHFFFAOYSA-N
XLogP4.43
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.90
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(6-chloro-3-pyridinyl)carbamothioyl]-4-pentoxybenzamide
CID 54788165
N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4951656
N-[(4-iodophenyl)carbamothioyl]-4-pentoxybenzamide
CID 4935594
4-[(4-butoxybenzoyl)carbamothioylamino]-N-methylbenzamide
CID 28642930
4-[(4-hexoxybenzoyl)carbamothioylamino]benzamide
CID 4933896
N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-heptoxybenzamide
CID 17130764
4-pentoxy-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
CID 4935590
N-[(4-cyanophenyl)carbamothioyl]-4-hexoxybenzamide
CID 4933897
N-[(4-anilinophenyl)carbamothioyl]-4-pentoxybenzamide
CID 4935589
N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-hexoxybenzamide
CID 17202757
ethyl 4-[(4-heptoxybenzoyl)carbamothioylamino]benzoate
CID 4950878
4-heptoxy-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 4951029

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(4-pentoxyphenyl)carbamothioyl]pyridine-3-carboxamide?
The IUPAC name of 6-chloro-N-[(4-pentoxyphenyl)carbamothioyl]pyridine-3-carboxamide (CID 59786831) is 6-chloro-N-[(4-pentoxyphenyl)carbamothioyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-N-[(4-pentoxyphenyl)carbamothioyl]pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-N-[(4-pentoxyphenyl)carbamothioyl]pyridine-3-carboxamide is CCCCCOc1ccc(NC(=S)NC(=O)c2ccc(Cl)nc2)cc1.
What is the InChIKey of 6-chloro-N-[(4-pentoxyphenyl)carbamothioyl]pyridine-3-carboxamide?
The InChIKey is OQTNLDLULOZDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O2S/c1-2-3-4-11-24-15-8-6-14(7-9-15)21-18(25)22-17(23)13-5-10-16(19)20-12-13/h5-10,12H,2-4,11H2,1H3,(H2,21,22,23,25).
What are the key properties of 6-chloro-N-[(4-pentoxyphenyl)carbamothioyl]pyridine-3-carboxamide?
6-chloro-N-[(4-pentoxyphenyl)carbamothioyl]pyridine-3-carboxamide has a molecular weight of 377.90 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(4-pentoxyphenyl)carbamothioyl]pyridine-3-carboxamide is sourced from PubChem (CID 59786831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).