N-[[3-[(3-methoxyphenyl)methoxy]phenyl]carbamothioyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide

C26H26N2O3S — CID 10388884

IUPACN-[[3-[(3-methoxyphenyl)methoxy]phenyl]carbamothioyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
SMILESCOc1cccc(COc2cccc(NC(=S)NC(=O)C3CCc4ccccc4C3)c2)c1
InChIInChI=1S/C26H26N2O3S/c1-30-23-10-4-6-18(14-23)17-31-24-11-5-9-22(16-24)27-26(32)28-25(29)21-13-12-19-7-2-3-8-20(19)15-21/h2-11,14,16,21H,12-13,15,17H2,1H3,(H2,27,28,29,32)
InChIKeyVVNMJPDUCUWHQL-UHFFFAOYSA-N
MW446.57 g/mol
LogP4.89
Rot. Bonds6

About N-[[3-[(3-methoxyphenyl)methoxy]phenyl]carbamothioyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide

N-[[3-[(3-methoxyphenyl)methoxy]phenyl]carbamothioyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide (PubChem CID 10388884) has the molecular formula C26H26N2O3S and a molecular weight of 446.57 g/mol. Its IUPAC name is N-[[3-[(3-methoxyphenyl)methoxy]phenyl]carbamothioyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[[3-[(3-methoxyphenyl)methoxy]phenyl]carbamothioyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
PubChem CID10388884
Molecular FormulaC26H26N2O3S
Molecular Weight446.57 g/mol
Exact Mass446.17
IUPAC NameN-[[3-[(3-methoxyphenyl)methoxy]phenyl]carbamothioyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
SMILESCOc1cccc(COc2cccc(NC(=S)NC(=O)C3CCc4ccccc4C3)c2)c1
InChIInChI=1S/C26H26N2O3S/c1-30-23-10-4-6-18(14-23)17-31-24-11-5-9-22(16-24)27-26(32)28-25(29)21-13-12-19-7-2-3-8-20(19)15-21/h2-11,14,16,21H,12-13,15,17H2,1H3,(H2,27,28,29,32)
InChIKeyVVNMJPDUCUWHQL-UHFFFAOYSA-N
XLogP4.89
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-phenylmethoxyphenyl)carbamothioyl]cyclohexanecarboxamide
CID 17086173
N-[[3-(2-methylprop-2-enoxy)phenyl]carbamothioyl]cyclopropanecarboxamide
CID 17122582
2,2-dimethyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]propanamide
CID 17086198
2-(2,6-dimethylpiperidin-1-yl)-N-[(3-phenylmethoxyphenyl)carbamothioyl]acetamide
CID 59786839
2-amino-2-methyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]propanamide
CID 87958494
3-methoxy-N-(3-phenylmethoxyphenyl)benzamide
CID 135564193
methyl 3-[(3-phenylmethoxyphenyl)carbamothioylcarbamoyl]benzoate
CID 17175693
2-(4-methoxyphenyl)-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]acetamide
CID 17142296
1-(3-ethoxyphenyl)-3-[(3-methoxyphenyl)methyl]thiourea
CID 100763102
1-[(3-ethoxyphenyl)methyl]-3-(3-methoxyphenyl)thiourea
CID 100632641
4-(2-phenoxyethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17086224
(3S)-N-(3-methoxyphenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 40840529

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(3-methoxyphenyl)methoxy]phenyl]carbamothioyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The IUPAC name of N-[[3-[(3-methoxyphenyl)methoxy]phenyl]carbamothioyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide (CID 10388884) is N-[[3-[(3-methoxyphenyl)methoxy]phenyl]carbamothioyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide.
What is the SMILES notation for N-[[3-[(3-methoxyphenyl)methoxy]phenyl]carbamothioyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The canonical SMILES for N-[[3-[(3-methoxyphenyl)methoxy]phenyl]carbamothioyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide is COc1cccc(COc2cccc(NC(=S)NC(=O)C3CCc4ccccc4C3)c2)c1.
What is the InChIKey of N-[[3-[(3-methoxyphenyl)methoxy]phenyl]carbamothioyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The InChIKey is VVNMJPDUCUWHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3S/c1-30-23-10-4-6-18(14-23)17-31-24-11-5-9-22(16-24)27-26(32)28-25(29)21-13-12-19-7-2-3-8-20(19)15-21/h2-11,14,16,21H,12-13,15,17H2,1H3,(H2,27,28,29,32).
What are the key properties of N-[[3-[(3-methoxyphenyl)methoxy]phenyl]carbamothioyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
N-[[3-[(3-methoxyphenyl)methoxy]phenyl]carbamothioyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide has a molecular weight of 446.57 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(3-methoxyphenyl)methoxy]phenyl]carbamothioyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide is sourced from PubChem (CID 10388884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).