4-tert-butyl-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]benzamide

C25H34N2O3S — CID 54776796

IUPAC4-tert-butyl-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]benzamide
SMILESCOc1cc(CNC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)ccc1OCCC(C)C
InChIInChI=1S/C25H34N2O3S/c1-17(2)13-14-30-21-12-7-18(15-22(21)29-6)16-26-24(31)27-23(28)19-8-10-20(11-9-19)25(3,4)5/h7-12,15,17H,13-14,16H2,1-6H3,(H2,26,27,28,31)
InChIKeyJFCVVRWZOXCERF-UHFFFAOYSA-N
MW442.63 g/mol
LogP5.22
Rot. Bonds8

About 4-tert-butyl-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]benzamide

4-tert-butyl-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]benzamide (PubChem CID 54776796) has the molecular formula C25H34N2O3S and a molecular weight of 442.63 g/mol. Its IUPAC name is 4-tert-butyl-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]benzamide
PubChem CID54776796
Molecular FormulaC25H34N2O3S
Molecular Weight442.63 g/mol
Exact Mass442.23
IUPAC Name4-tert-butyl-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]benzamide
SMILESCOc1cc(CNC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)ccc1OCCC(C)C
InChIInChI=1S/C25H34N2O3S/c1-17(2)13-14-30-21-12-7-18(15-22(21)29-6)16-26-24(31)27-23(28)19-8-10-20(11-9-19)25(3,4)5/h7-12,15,17H,13-14,16H2,1-6H3,(H2,26,27,28,31)
InChIKeyJFCVVRWZOXCERF-UHFFFAOYSA-N
XLogP5.22
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.63
LogP ≤ 55.22
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

3,4,5-trimethoxy-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]benzamide
CID 54776880
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]-4-(2-phenylethoxy)benzamide
CID 54776867
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]-3-propan-2-yloxybenzamide
CID 54776885
N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]-3-(3-methylbutoxy)benzamide
CID 54777242
4-tert-butyl-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 8852512
4-hexoxy-N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]benzamide
CID 54777257
4-(difluoromethoxy)-3-methoxy-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]benzamide
CID 55713768
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-phenylacetamide
CID 54776536
(E)-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 54776893
N-[(4-fluorophenyl)methyl]-3-methoxy-4-(3-methylbutoxy)benzamide
CID 112791004
4-(3-methylbutoxy)-N-[(4-methylphenyl)methylcarbamothioyl]benzamide
CID 46762065
3-iodo-N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]-4-methylbenzamide
CID 54777175

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]benzamide (CID 54776796) is 4-tert-butyl-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]benzamide is COc1cc(CNC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)ccc1OCCC(C)C.
What is the InChIKey of 4-tert-butyl-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]benzamide?
The InChIKey is JFCVVRWZOXCERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O3S/c1-17(2)13-14-30-21-12-7-18(15-22(21)29-6)16-26-24(31)27-23(28)19-8-10-20(11-9-19)25(3,4)5/h7-12,15,17H,13-14,16H2,1-6H3,(H2,26,27,28,31).
What are the key properties of 4-tert-butyl-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]benzamide?
4-tert-butyl-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]benzamide has a molecular weight of 442.63 g/mol, XLogP of 5.22, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]benzamide is sourced from PubChem (CID 54776796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).