N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]-3-(2-methylpropoxy)benzamide

C22H22N2O3S — CID 3896462

IUPACN-[(6-hydroxynaphthalen-1-yl)carbamothioyl]-3-(2-methylpropoxy)benzamide
SMILESCC(C)COc1cccc(C(=O)NC(=S)Nc2cccc3cc(O)ccc23)c1
InChIInChI=1S/C22H22N2O3S/c1-14(2)13-27-18-7-3-6-16(12-18)21(26)24-22(28)23-20-8-4-5-15-11-17(25)9-10-19(15)20/h3-12,14,25H,13H2,1-2H3,(H2,23,24,26,28)
InChIKeyJZCLBUNQZXJMBW-UHFFFAOYSA-N
MW394.50 g/mol
LogP4.71
Rot. Bonds5

About N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]-3-(2-methylpropoxy)benzamide

N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]-3-(2-methylpropoxy)benzamide (PubChem CID 3896462) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]-3-(2-methylpropoxy)benzamide.

Molecular Properties

Compound NameN-[(6-hydroxynaphthalen-1-yl)carbamothioyl]-3-(2-methylpropoxy)benzamide
PubChem CID3896462
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC NameN-[(6-hydroxynaphthalen-1-yl)carbamothioyl]-3-(2-methylpropoxy)benzamide
SMILESCC(C)COc1cccc(C(=O)NC(=S)Nc2cccc3cc(O)ccc23)c1
InChIInChI=1S/C22H22N2O3S/c1-14(2)13-27-18-7-3-6-16(12-18)21(26)24-22(28)23-20-8-4-5-15-11-17(25)9-10-19(15)20/h3-12,14,25H,13H2,1-2H3,(H2,23,24,26,28)
InChIKeyJZCLBUNQZXJMBW-UHFFFAOYSA-N
XLogP4.71
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate
CID 17140602
2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-phenylbenzamide
CID 17140529
N-[(4-methoxyphenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17099390
2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide
CID 17140633
N-[(2-bromo-4,5-dimethylphenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 4585933
N-[[4-(butanoylamino)phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17202804
N-[(3,5-dichlorophenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17140531
3-ethoxy-N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 4957755
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17140791
3-(2-methylpropoxy)-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17140677
N-(2-hydroxypropylcarbamothioyl)-3-(2-methylpropoxy)benzamide
CID 17161995
N-[(2-methoxy-4-nitrophenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 54782116

Frequently Asked Questions

What is the IUPAC name of N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]-3-(2-methylpropoxy)benzamide?
The IUPAC name of N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]-3-(2-methylpropoxy)benzamide (CID 3896462) is N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]-3-(2-methylpropoxy)benzamide.
What is the SMILES notation for N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]-3-(2-methylpropoxy)benzamide?
The canonical SMILES for N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]-3-(2-methylpropoxy)benzamide is CC(C)COc1cccc(C(=O)NC(=S)Nc2cccc3cc(O)ccc23)c1.
What is the InChIKey of N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]-3-(2-methylpropoxy)benzamide?
The InChIKey is JZCLBUNQZXJMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-14(2)13-27-18-7-3-6-16(12-18)21(26)24-22(28)23-20-8-4-5-15-11-17(25)9-10-19(15)20/h3-12,14,25H,13H2,1-2H3,(H2,23,24,26,28).
What are the key properties of N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]-3-(2-methylpropoxy)benzamide?
N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]-3-(2-methylpropoxy)benzamide has a molecular weight of 394.50 g/mol, XLogP of 4.71, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]-3-(2-methylpropoxy)benzamide is sourced from PubChem (CID 3896462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).