N-[(2-pentan-2-yloxyphenyl)carbamothioyl]furo[3,2-c]pyridine-2-carboxamide;hydrochloride

C20H22ClN3O3S — CID 87454492

IUPACN-[(2-pentan-2-yloxyphenyl)carbamothioyl]furo[3,2-c]pyridine-2-carboxamide;hydrochloride
SMILESCCCC(C)Oc1ccccc1NC(=S)NC(=O)c1cc2cnccc2o1.Cl
InChIInChI=1S/C20H21N3O3S.ClH/c1-3-6-13(2)25-17-8-5-4-7-15(17)22-20(27)23-19(24)18-11-14-12-21-10-9-16(14)26-18;/h4-5,7-13H,3,6H2,1-2H3,(H2,22,23,24,27);1H
InChIKeyJKMAPGGFQCOCFC-UHFFFAOYSA-N
MW419.93 g/mol
LogP4.94
Rot. Bonds6

About N-[(2-pentan-2-yloxyphenyl)carbamothioyl]furo[3,2-c]pyridine-2-carboxamide;hydrochloride

N-[(2-pentan-2-yloxyphenyl)carbamothioyl]furo[3,2-c]pyridine-2-carboxamide;hydrochloride (PubChem CID 87454492) has the molecular formula C20H22ClN3O3S and a molecular weight of 419.93 g/mol. Its IUPAC name is N-[(2-pentan-2-yloxyphenyl)carbamothioyl]furo[3,2-c]pyridine-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(2-pentan-2-yloxyphenyl)carbamothioyl]furo[3,2-c]pyridine-2-carboxamide;hydrochloride
PubChem CID87454492
Molecular FormulaC20H22ClN3O3S
Molecular Weight419.93 g/mol
Exact Mass419.11
IUPAC NameN-[(2-pentan-2-yloxyphenyl)carbamothioyl]furo[3,2-c]pyridine-2-carboxamide;hydrochloride
SMILESCCCC(C)Oc1ccccc1NC(=S)NC(=O)c1cc2cnccc2o1.Cl
InChIInChI=1S/C20H21N3O3S.ClH/c1-3-6-13(2)25-17-8-5-4-7-15(17)22-20(27)23-19(24)18-11-14-12-21-10-9-16(14)26-18;/h4-5,7-13H,3,6H2,1-2H3,(H2,22,23,24,27);1H
InChIKeyJKMAPGGFQCOCFC-UHFFFAOYSA-N
XLogP4.94
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(difluoromethoxy)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 1422056
[2-(1-benzofuran-2-carbonyl)-3-pentan-2-yloxyphenyl]thiourea
CID 87658255
N-[(3-fluoro-4-pentoxyphenyl)carbamothioyl]furo[3,2-c]pyridine-2-carboxamide
CID 11223346
N-[[3-[(3,4-difluorophenyl)methoxy]phenyl]carbamothioyl]furo[3,2-c]pyridine-2-carboxamide
CID 11259213
N-[(2-hydroxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 822277
N-[(6-pentoxy-3-pyridinyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 21041861
N-[4-[[3-[(2R)-butan-2-yl]oxybenzoyl]carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
CID 39366161
3-(1-benzofuran-2-carbonylcarbamothioylamino)-2-methylbenzoic acid
CID 1328431
N-[2-methoxy-4-(2-methylpropanoylcarbamothioylamino)phenyl]-1-benzofuran-2-carboxamide
CID 1256453
N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 1342731
2-phenyl-N-[(2-propan-2-yloxyphenyl)carbamothioyl]acetamide
CID 17151053
N-[(2-propan-2-yloxyphenyl)carbamothioyl]hexanamide
CID 17151100

Frequently Asked Questions

What is the IUPAC name of N-[(2-pentan-2-yloxyphenyl)carbamothioyl]furo[3,2-c]pyridine-2-carboxamide;hydrochloride?
The IUPAC name of N-[(2-pentan-2-yloxyphenyl)carbamothioyl]furo[3,2-c]pyridine-2-carboxamide;hydrochloride (CID 87454492) is N-[(2-pentan-2-yloxyphenyl)carbamothioyl]furo[3,2-c]pyridine-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[(2-pentan-2-yloxyphenyl)carbamothioyl]furo[3,2-c]pyridine-2-carboxamide;hydrochloride?
The canonical SMILES for N-[(2-pentan-2-yloxyphenyl)carbamothioyl]furo[3,2-c]pyridine-2-carboxamide;hydrochloride is CCCC(C)Oc1ccccc1NC(=S)NC(=O)c1cc2cnccc2o1.Cl.
What is the InChIKey of N-[(2-pentan-2-yloxyphenyl)carbamothioyl]furo[3,2-c]pyridine-2-carboxamide;hydrochloride?
The InChIKey is JKMAPGGFQCOCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S.ClH/c1-3-6-13(2)25-17-8-5-4-7-15(17)22-20(27)23-19(24)18-11-14-12-21-10-9-16(14)26-18;/h4-5,7-13H,3,6H2,1-2H3,(H2,22,23,24,27);1H.
What are the key properties of N-[(2-pentan-2-yloxyphenyl)carbamothioyl]furo[3,2-c]pyridine-2-carboxamide;hydrochloride?
N-[(2-pentan-2-yloxyphenyl)carbamothioyl]furo[3,2-c]pyridine-2-carboxamide;hydrochloride has a molecular weight of 419.93 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-pentan-2-yloxyphenyl)carbamothioyl]furo[3,2-c]pyridine-2-carboxamide;hydrochloride is sourced from PubChem (CID 87454492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).