N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide

C25H26N2O3S — CID 17142390

IUPACN-[[3-(2-phenylethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
SMILESCC(C)Oc1cccc(C(=O)NC(=S)Nc2cccc(OCCc3ccccc3)c2)c1
InChIInChI=1S/C25H26N2O3S/c1-18(2)30-23-13-6-10-20(16-23)24(28)27-25(31)26-21-11-7-12-22(17-21)29-15-14-19-8-4-3-5-9-19/h3-13,16-18H,14-15H2,1-2H3,(H2,26,27,28,31)
InChIKeyYVIOJJUCUYCQAF-UHFFFAOYSA-N
MW434.56 g/mol
LogP5.22
Rot. Bonds8

About N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide

N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide (PubChem CID 17142390) has the molecular formula C25H26N2O3S and a molecular weight of 434.56 g/mol. Its IUPAC name is N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[[3-(2-phenylethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
PubChem CID17142390
Molecular FormulaC25H26N2O3S
Molecular Weight434.56 g/mol
Exact Mass434.17
IUPAC NameN-[[3-(2-phenylethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
SMILESCC(C)Oc1cccc(C(=O)NC(=S)Nc2cccc(OCCc3ccccc3)c2)c1
InChIInChI=1S/C25H26N2O3S/c1-18(2)30-23-13-6-10-20(16-23)24(28)27-25(31)26-21-11-7-12-22(17-21)29-15-14-19-8-4-3-5-9-19/h3-13,16-18H,14-15H2,1-2H3,(H2,26,27,28,31)
InChIKeyYVIOJJUCUYCQAF-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 ≤ 500434.56
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-(2-phenoxyethoxy)-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17142352
3-(2-phenylethoxy)-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17134789
3-(3-methylbutoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154914
N-[(3-chlorophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134563
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17232553
N-(2-methoxyethyl)-3-[[3-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 17219345
N-(phenylcarbamothioyl)-3-propan-2-yloxybenzamide
CID 823875
3-(2-ethoxyethoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154941
N-[[3-(2-ethoxyethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142797
N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17235910
N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142762
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134750

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide?
The IUPAC name of N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide (CID 17142390) is N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide.
What is the SMILES notation for N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide?
The canonical SMILES for N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide is CC(C)Oc1cccc(C(=O)NC(=S)Nc2cccc(OCCc3ccccc3)c2)c1.
What is the InChIKey of N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide?
The InChIKey is YVIOJJUCUYCQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3S/c1-18(2)30-23-13-6-10-20(16-23)24(28)27-25(31)26-21-11-7-12-22(17-21)29-15-14-19-8-4-3-5-9-19/h3-13,16-18H,14-15H2,1-2H3,(H2,26,27,28,31).
What are the key properties of N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide?
N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide has a molecular weight of 434.56 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 N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide is sourced from PubChem (CID 17142390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).