N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-propoxybenzamide

C22H28N2O3S — CID 4960395

IUPACN-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)NC(=S)Nc2ccc(OCCC(C)C)cc2)c1
InChIInChI=1S/C22H28N2O3S/c1-4-13-26-20-7-5-6-17(15-20)21(25)24-22(28)23-18-8-10-19(11-9-18)27-14-12-16(2)3/h5-11,15-16H,4,12-14H2,1-3H3,(H2,23,24,25,28)
InChIKeyKHMAXUPWDJLXKD-UHFFFAOYSA-N
MW400.54 g/mol
LogP5.03
Rot. Bonds9

About N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-propoxybenzamide

N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-propoxybenzamide (PubChem CID 4960395) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-propoxybenzamide.

Molecular Properties

Compound NameN-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-propoxybenzamide
PubChem CID4960395
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC NameN-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)NC(=S)Nc2ccc(OCCC(C)C)cc2)c1
InChIInChI=1S/C22H28N2O3S/c1-4-13-26-20-7-5-6-17(15-20)21(25)24-22(28)23-18-8-10-19(11-9-18)27-14-12-16(2)3/h5-11,15-16H,4,12-14H2,1-3H3,(H2,23,24,25,28)
InChIKeyKHMAXUPWDJLXKD-UHFFFAOYSA-N
XLogP5.03
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.54
LogP ≤ 55.03
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-butan-2-yloxy-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 17150127
3-(3-methylbutoxy)-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
CID 4981911
N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17097411
3-(3-methylbutoxy)-N-(4-propoxyphenyl)benzamide
CID 4981769
N-[(4-butan-2-yloxyphenyl)carbamothioyl]-3-(3-methylbutoxy)benzamide
CID 17160781
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134750
3-butoxy-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17340591
3-[[3-(3-methylbutoxy)benzoyl]carbamothioylamino]-N-propylbenzamide
CID 17223082
N-[[4-(propanoylamino)phenyl]carbamothioyl]-3-propoxybenzamide
CID 2184986
N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-3-(3-methylbutoxy)benzamide
CID 17137899
3-(2-methylpropoxy)-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17140677
3-(3-methylbutoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154914

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-propoxybenzamide?
The IUPAC name of N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-propoxybenzamide (CID 4960395) is N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-propoxybenzamide.
What is the SMILES notation for N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-propoxybenzamide?
The canonical SMILES for N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-propoxybenzamide is CCCOc1cccc(C(=O)NC(=S)Nc2ccc(OCCC(C)C)cc2)c1.
What is the InChIKey of N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-propoxybenzamide?
The InChIKey is KHMAXUPWDJLXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-4-13-26-20-7-5-6-17(15-20)21(25)24-22(28)23-18-8-10-19(11-9-18)27-14-12-16(2)3/h5-11,15-16H,4,12-14H2,1-3H3,(H2,23,24,25,28).
What are the key properties of N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-propoxybenzamide?
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-propoxybenzamide has a molecular weight of 400.54 g/mol, XLogP of 5.03, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-propoxybenzamide is sourced from PubChem (CID 4960395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).