N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide

C25H26N2O4S — CID 17142762

IUPACN-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
SMILESCC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc(OCCOc3ccccc3)cc2)c1
InChIInChI=1S/C25H26N2O4S/c1-18(2)31-23-10-6-7-19(17-23)24(28)27-25(32)26-20-11-13-22(14-12-20)30-16-15-29-21-8-4-3-5-9-21/h3-14,17-18H,15-16H2,1-2H3,(H2,26,27,28,32)
InChIKeyLPGVEPQJCPNXAD-UHFFFAOYSA-N
MW450.56 g/mol
LogP5.06
Rot. Bonds9

About N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide

N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide (PubChem CID 17142762) has the molecular formula C25H26N2O4S and a molecular weight of 450.56 g/mol. Its IUPAC name is N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
PubChem CID17142762
Molecular FormulaC25H26N2O4S
Molecular Weight450.56 g/mol
Exact Mass450.16
IUPAC NameN-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
SMILESCC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc(OCCOc3ccccc3)cc2)c1
InChIInChI=1S/C25H26N2O4S/c1-18(2)31-23-10-6-7-19(17-23)24(28)27-25(32)26-20-11-13-22(14-12-20)30-16-15-29-21-8-4-3-5-9-21/h3-14,17-18H,15-16H2,1-2H3,(H2,26,27,28,32)
InChIKeyLPGVEPQJCPNXAD-UHFFFAOYSA-N
XLogP5.06
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.56
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(phenylcarbamothioyl)-3-propan-2-yloxybenzamide
CID 823875
3-(2-methylpropoxy)-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17140677
3-(2-phenoxyethoxy)-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
CID 4955200
N-[(4-hydroxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955179
N-[(4-heptoxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955369
N-[(4-benzamidophenyl)carbamothioyl]-3-butoxybenzamide
CID 17235751
N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142390
3-butoxy-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17340591
3-(3-methylbutoxy)-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
CID 4981911
N-[[3-(2-ethoxyethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142797
3-(2-ethoxyethoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154941
N-[(4-carbamoylphenyl)carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142636

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide?
The IUPAC name of N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide (CID 17142762) is N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide.
What is the SMILES notation for N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide?
The canonical SMILES for N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide is CC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc(OCCOc3ccccc3)cc2)c1.
What is the InChIKey of N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide?
The InChIKey is LPGVEPQJCPNXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4S/c1-18(2)31-23-10-6-7-19(17-23)24(28)27-25(32)26-20-11-13-22(14-12-20)30-16-15-29-21-8-4-3-5-9-21/h3-14,17-18H,15-16H2,1-2H3,(H2,26,27,28,32).
What are the key properties of N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide?
N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide has a molecular weight of 450.56 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide is sourced from PubChem (CID 17142762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).