N-[(4-butoxyphenyl)carbamothioyl]-2-pentoxybenzamide

C23H30N2O3S — CID 4947260

IUPACN-[(4-butoxyphenyl)carbamothioyl]-2-pentoxybenzamide
SMILESCCCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(OCCCC)cc1
InChIInChI=1S/C23H30N2O3S/c1-3-5-9-17-28-21-11-8-7-10-20(21)22(26)25-23(29)24-18-12-14-19(15-13-18)27-16-6-4-2/h7-8,10-15H,3-6,9,16-17H2,1-2H3,(H2,24,25,26,29)
InChIKeyBDMNSGHTSYZMHN-UHFFFAOYSA-N
MW414.57 g/mol
LogP5.56
Rot. Bonds11

About N-[(4-butoxyphenyl)carbamothioyl]-2-pentoxybenzamide

N-[(4-butoxyphenyl)carbamothioyl]-2-pentoxybenzamide (PubChem CID 4947260) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is N-[(4-butoxyphenyl)carbamothioyl]-2-pentoxybenzamide.

Molecular Properties

Compound NameN-[(4-butoxyphenyl)carbamothioyl]-2-pentoxybenzamide
PubChem CID4947260
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC NameN-[(4-butoxyphenyl)carbamothioyl]-2-pentoxybenzamide
SMILESCCCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(OCCCC)cc1
InChIInChI=1S/C23H30N2O3S/c1-3-5-9-17-28-21-11-8-7-10-20(21)22(26)25-23(29)24-18-12-14-19(15-13-18)27-16-6-4-2/h7-8,10-15H,3-6,9,16-17H2,1-2H3,(H2,24,25,26,29)
InChIKeyBDMNSGHTSYZMHN-UHFFFAOYSA-N
XLogP5.56
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.57
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(4-heptoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4951666
N-[(4-hexoxyphenyl)carbamothioyl]-2-propoxybenzamide
CID 4948875
2-hexoxy-N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17130333
N-[(4-heptoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4951664
N-[(4-bromophenyl)carbamothioyl]-2-pentoxybenzamide
CID 4946998
N-[(4-acetylphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4946997
N-[(4-chlorophenyl)carbamothioyl]-2-hexoxybenzamide
CID 4942457
2-butoxy-N-[(4-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17340036
methyl 4-[(2-butoxybenzoyl)carbamothioylamino]benzoate
CID 4941481
N-[(4-methoxyphenyl)carbamothioyl]-2-propoxybenzamide
CID 4948583
2-(2-ethoxyethoxy)-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17123092
2-pentoxy-N-(4-propoxyphenyl)benzamide
CID 4946753

Frequently Asked Questions

What is the IUPAC name of N-[(4-butoxyphenyl)carbamothioyl]-2-pentoxybenzamide?
The IUPAC name of N-[(4-butoxyphenyl)carbamothioyl]-2-pentoxybenzamide (CID 4947260) is N-[(4-butoxyphenyl)carbamothioyl]-2-pentoxybenzamide.
What is the SMILES notation for N-[(4-butoxyphenyl)carbamothioyl]-2-pentoxybenzamide?
The canonical SMILES for N-[(4-butoxyphenyl)carbamothioyl]-2-pentoxybenzamide is CCCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(OCCCC)cc1.
What is the InChIKey of N-[(4-butoxyphenyl)carbamothioyl]-2-pentoxybenzamide?
The InChIKey is BDMNSGHTSYZMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-3-5-9-17-28-21-11-8-7-10-20(21)22(26)25-23(29)24-18-12-14-19(15-13-18)27-16-6-4-2/h7-8,10-15H,3-6,9,16-17H2,1-2H3,(H2,24,25,26,29).
What are the key properties of N-[(4-butoxyphenyl)carbamothioyl]-2-pentoxybenzamide?
N-[(4-butoxyphenyl)carbamothioyl]-2-pentoxybenzamide has a molecular weight of 414.57 g/mol, XLogP of 5.56, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butoxyphenyl)carbamothioyl]-2-pentoxybenzamide is sourced from PubChem (CID 4947260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).