N-[(6-chloro-3-pyridinyl)carbamothioyl]-4-pentoxybenzamide

C18H20ClN3O2S — CID 54788165

IUPACN-[(6-chloro-3-pyridinyl)carbamothioyl]-4-pentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(Cl)nc2)cc1
InChIInChI=1S/C18H20ClN3O2S/c1-2-3-4-11-24-15-8-5-13(6-9-15)17(23)22-18(25)21-14-7-10-16(19)20-12-14/h5-10,12H,2-4,11H2,1H3,(H2,21,22,23,25)
InChIKeyGVKUYUAIYARVSG-UHFFFAOYSA-N
MW377.90 g/mol
LogP4.43
Rot. Bonds7

About N-[(6-chloro-3-pyridinyl)carbamothioyl]-4-pentoxybenzamide

N-[(6-chloro-3-pyridinyl)carbamothioyl]-4-pentoxybenzamide (PubChem CID 54788165) has the molecular formula C18H20ClN3O2S and a molecular weight of 377.90 g/mol. Its IUPAC name is N-[(6-chloro-3-pyridinyl)carbamothioyl]-4-pentoxybenzamide.

Molecular Properties

Compound NameN-[(6-chloro-3-pyridinyl)carbamothioyl]-4-pentoxybenzamide
PubChem CID54788165
Molecular FormulaC18H20ClN3O2S
Molecular Weight377.90 g/mol
Exact Mass377.10
IUPAC NameN-[(6-chloro-3-pyridinyl)carbamothioyl]-4-pentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(Cl)nc2)cc1
InChIInChI=1S/C18H20ClN3O2S/c1-2-3-4-11-24-15-8-5-13(6-9-15)17(23)22-18(25)21-14-7-10-16(19)20-12-14/h5-10,12H,2-4,11H2,1H3,(H2,21,22,23,25)
InChIKeyGVKUYUAIYARVSG-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

6-chloro-N-[(4-pentoxyphenyl)carbamothioyl]pyridine-3-carboxamide
CID 59786831
4-butoxy-N-(6-chloro-3-pyridinyl)benzamide
CID 54787952
N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4951656
N-[(6-chloro-3-pyridinyl)carbamothioyl]-4-methoxybenzamide
CID 54788297
N-[(4-iodophenyl)carbamothioyl]-4-pentoxybenzamide
CID 4935594
methyl 4-[(6-chloro-3-pyridinyl)carbamothioylcarbamoyl]benzoate
CID 54788163
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
N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-hexoxybenzamide
CID 17202757
4-pentoxy-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
CID 4935590
N-[(4-cyanophenyl)carbamothioyl]-4-hexoxybenzamide
CID 4933897

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3-pyridinyl)carbamothioyl]-4-pentoxybenzamide?
The IUPAC name of N-[(6-chloro-3-pyridinyl)carbamothioyl]-4-pentoxybenzamide (CID 54788165) is N-[(6-chloro-3-pyridinyl)carbamothioyl]-4-pentoxybenzamide.
What is the SMILES notation for N-[(6-chloro-3-pyridinyl)carbamothioyl]-4-pentoxybenzamide?
The canonical SMILES for N-[(6-chloro-3-pyridinyl)carbamothioyl]-4-pentoxybenzamide is CCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(Cl)nc2)cc1.
What is the InChIKey of N-[(6-chloro-3-pyridinyl)carbamothioyl]-4-pentoxybenzamide?
The InChIKey is GVKUYUAIYARVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O2S/c1-2-3-4-11-24-15-8-5-13(6-9-15)17(23)22-18(25)21-14-7-10-16(19)20-12-14/h5-10,12H,2-4,11H2,1H3,(H2,21,22,23,25).
What are the key properties of N-[(6-chloro-3-pyridinyl)carbamothioyl]-4-pentoxybenzamide?
N-[(6-chloro-3-pyridinyl)carbamothioyl]-4-pentoxybenzamide 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 N-[(6-chloro-3-pyridinyl)carbamothioyl]-4-pentoxybenzamide is sourced from PubChem (CID 54788165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).