N-[(4-heptoxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide

C29H34N2O4S — CID 4955369

IUPACN-[(4-heptoxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
SMILESCCCCCCCOc1ccc(NC(=S)NC(=O)c2cccc(OCCOc3ccccc3)c2)cc1
InChIInChI=1S/C29H34N2O4S/c1-2-3-4-5-9-19-33-26-17-15-24(16-18-26)30-29(36)31-28(32)23-11-10-14-27(22-23)35-21-20-34-25-12-7-6-8-13-25/h6-8,10-18,22H,2-5,9,19-21H2,1H3,(H2,30,31,32,36)
InChIKeyQXIFDNBXPSZYRD-UHFFFAOYSA-N
MW506.67 g/mol
LogP6.62
Rot. Bonds14

About N-[(4-heptoxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide

N-[(4-heptoxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide (PubChem CID 4955369) has the molecular formula C29H34N2O4S and a molecular weight of 506.67 g/mol. Its IUPAC name is N-[(4-heptoxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide.

Molecular Properties

Compound NameN-[(4-heptoxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
PubChem CID4955369
Molecular FormulaC29H34N2O4S
Molecular Weight506.67 g/mol
Exact Mass506.22
IUPAC NameN-[(4-heptoxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
SMILESCCCCCCCOc1ccc(NC(=S)NC(=O)c2cccc(OCCOc3ccccc3)c2)cc1
InChIInChI=1S/C29H34N2O4S/c1-2-3-4-5-9-19-33-26-17-15-24(16-18-26)30-29(36)31-28(32)23-11-10-14-27(22-23)35-21-20-34-25-12-7-6-8-13-25/h6-8,10-18,22H,2-5,9,19-21H2,1H3,(H2,30,31,32,36)
InChIKeyQXIFDNBXPSZYRD-UHFFFAOYSA-N
XLogP6.62
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.67
LogP ≤ 56.62
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

3-butoxy-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17340591
N-[(4-benzamidophenyl)carbamothioyl]-3-butoxybenzamide
CID 17235751
3-bromo-N-[(4-heptoxyphenyl)carbamothioyl]benzamide
CID 54791479
3-butan-2-yloxy-N-[(4-heptoxyphenyl)carbamothioyl]benzamide
CID 17150128
3-(2-phenoxyethoxy)-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
CID 4955200
3-butoxy-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 28642948
4-heptoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170023
4-pentoxy-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
CID 4935590
N-[(4-hydroxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955179
N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4951656
3-butoxy-N-(4-heptoxyphenyl)benzamide
CID 4956588
N-(4-butoxyphenyl)-3-(2-phenoxyethoxy)benzamide
CID 4955059

Frequently Asked Questions

What is the IUPAC name of N-[(4-heptoxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide?
The IUPAC name of N-[(4-heptoxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide (CID 4955369) is N-[(4-heptoxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide.
What is the SMILES notation for N-[(4-heptoxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide?
The canonical SMILES for N-[(4-heptoxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide is CCCCCCCOc1ccc(NC(=S)NC(=O)c2cccc(OCCOc3ccccc3)c2)cc1.
What is the InChIKey of N-[(4-heptoxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide?
The InChIKey is QXIFDNBXPSZYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O4S/c1-2-3-4-5-9-19-33-26-17-15-24(16-18-26)30-29(36)31-28(32)23-11-10-14-27(22-23)35-21-20-34-25-12-7-6-8-13-25/h6-8,10-18,22H,2-5,9,19-21H2,1H3,(H2,30,31,32,36).
What are the key properties of N-[(4-heptoxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide?
N-[(4-heptoxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide has a molecular weight of 506.67 g/mol, XLogP of 6.62, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-heptoxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide is sourced from PubChem (CID 4955369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).