N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]-4-(2-phenylethoxy)benzamide

C29H34N2O4S — CID 54776867

IUPACN-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]-4-(2-phenylethoxy)benzamide
SMILESCOc1cc(CNC(=S)NC(=O)c2ccc(OCCc3ccccc3)cc2)ccc1OCCC(C)C
InChIInChI=1S/C29H34N2O4S/c1-21(2)15-17-35-26-14-9-23(19-27(26)33-3)20-30-29(36)31-28(32)24-10-12-25(13-11-24)34-18-16-22-7-5-4-6-8-22/h4-14,19,21H,15-18,20H2,1-3H3,(H2,30,31,32,36)
InChIKeyZVVDBINZMRRATC-UHFFFAOYSA-N
MW506.67 g/mol
LogP5.55
Rot. Bonds12

About N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]-4-(2-phenylethoxy)benzamide

N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]-4-(2-phenylethoxy)benzamide (PubChem CID 54776867) has the molecular formula C29H34N2O4S and a molecular weight of 506.67 g/mol. Its IUPAC name is N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]-4-(2-phenylethoxy)benzamide.

Molecular Properties

Compound NameN-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]-4-(2-phenylethoxy)benzamide
PubChem CID54776867
Molecular FormulaC29H34N2O4S
Molecular Weight506.67 g/mol
Exact Mass506.22
IUPAC NameN-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]-4-(2-phenylethoxy)benzamide
SMILESCOc1cc(CNC(=S)NC(=O)c2ccc(OCCc3ccccc3)cc2)ccc1OCCC(C)C
InChIInChI=1S/C29H34N2O4S/c1-21(2)15-17-35-26-14-9-23(19-27(26)33-3)20-30-29(36)31-28(32)24-10-12-25(13-11-24)34-18-16-22-7-5-4-6-8-22/h4-14,19,21H,15-18,20H2,1-3H3,(H2,30,31,32,36)
InChIKeyZVVDBINZMRRATC-UHFFFAOYSA-N
XLogP5.55
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.67
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]-4-(2-phenylethoxy)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-tert-butyl-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]benzamide
CID 54776796
3,4,5-trimethoxy-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]benzamide
CID 54776880
N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]-3-(3-methylbutoxy)benzamide
CID 54777242
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]-3-propan-2-yloxybenzamide
CID 54776885
4-hexoxy-N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]benzamide
CID 54777257
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-phenylacetamide
CID 54776536
4-(3-methylbutoxy)-N-[(4-methylphenyl)methylcarbamothioyl]benzamide
CID 46762065
N-(benzylcarbamothioyl)-4-(2-methoxyethoxy)benzamide
CID 17353739
3-bromo-4-(2-phenylethoxy)-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide
CID 43911281
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134750
N'-[4-(3-methylbutoxy)benzoyl]-4-(2-phenylethoxy)benzohydrazide
CID 4956685
3-bromo-N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17097451

Frequently Asked Questions

What is the IUPAC name of N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]-4-(2-phenylethoxy)benzamide?
The IUPAC name of N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]-4-(2-phenylethoxy)benzamide (CID 54776867) is N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]-4-(2-phenylethoxy)benzamide.
What is the SMILES notation for N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]-4-(2-phenylethoxy)benzamide?
The canonical SMILES for N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]-4-(2-phenylethoxy)benzamide is COc1cc(CNC(=S)NC(=O)c2ccc(OCCc3ccccc3)cc2)ccc1OCCC(C)C.
What is the InChIKey of N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]-4-(2-phenylethoxy)benzamide?
The InChIKey is ZVVDBINZMRRATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O4S/c1-21(2)15-17-35-26-14-9-23(19-27(26)33-3)20-30-29(36)31-28(32)24-10-12-25(13-11-24)34-18-16-22-7-5-4-6-8-22/h4-14,19,21H,15-18,20H2,1-3H3,(H2,30,31,32,36).
What are the key properties of N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]-4-(2-phenylethoxy)benzamide?
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]-4-(2-phenylethoxy)benzamide has a molecular weight of 506.67 g/mol, XLogP of 5.55, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]-4-(2-phenylethoxy)benzamide is sourced from PubChem (CID 54776867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).