N-[[(2-ethoxyacetyl)amino]carbamothioyl]-4-hexoxybenzamide

C18H27N3O4S — CID 17141001

IUPACN-[[(2-ethoxyacetyl)amino]carbamothioyl]-4-hexoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)NNC(=O)COCC)cc1
InChIInChI=1S/C18H27N3O4S/c1-3-5-6-7-12-25-15-10-8-14(9-11-15)17(23)19-18(26)21-20-16(22)13-24-4-2/h8-11H,3-7,12-13H2,1-2H3,(H,20,22)(H2,19,21,23,26)
InChIKeyUOABAOKFGAQZEU-UHFFFAOYSA-N
MW381.50 g/mol
LogP2.32
Rot. Bonds10

About N-[[(2-ethoxyacetyl)amino]carbamothioyl]-4-hexoxybenzamide

N-[[(2-ethoxyacetyl)amino]carbamothioyl]-4-hexoxybenzamide (PubChem CID 17141001) has the molecular formula C18H27N3O4S and a molecular weight of 381.50 g/mol. Its IUPAC name is N-[[(2-ethoxyacetyl)amino]carbamothioyl]-4-hexoxybenzamide.

Molecular Properties

Compound NameN-[[(2-ethoxyacetyl)amino]carbamothioyl]-4-hexoxybenzamide
PubChem CID17141001
Molecular FormulaC18H27N3O4S
Molecular Weight381.50 g/mol
Exact Mass381.17
IUPAC NameN-[[(2-ethoxyacetyl)amino]carbamothioyl]-4-hexoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)NNC(=O)COCC)cc1
InChIInChI=1S/C18H27N3O4S/c1-3-5-6-7-12-25-15-10-8-14(9-11-15)17(23)19-18(26)21-20-16(22)13-24-4-2/h8-11H,3-7,12-13H2,1-2H3,(H,20,22)(H2,19,21,23,26)
InChIKeyUOABAOKFGAQZEU-UHFFFAOYSA-N
XLogP2.32
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-hexoxy-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]benzamide
CID 4934719
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide
CID 4935986
N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide
CID 4935941
propyl 4-[2-[2-[(4-hexoxybenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4934715
4-hexoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide
CID 4934576
N-[[(4-chlorobenzoyl)amino]carbamothioyl]-4-heptoxybenzamide
CID 4951050
N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide
CID 4935987
N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-heptoxybenzamide
CID 17344054
4-hexoxy-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 4934688
N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-heptoxybenzamide
CID 17130764
4-heptoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
CID 4951117
4-heptoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 4951042

Frequently Asked Questions

What is the IUPAC name of N-[[(2-ethoxyacetyl)amino]carbamothioyl]-4-hexoxybenzamide?
The IUPAC name of N-[[(2-ethoxyacetyl)amino]carbamothioyl]-4-hexoxybenzamide (CID 17141001) is N-[[(2-ethoxyacetyl)amino]carbamothioyl]-4-hexoxybenzamide.
What is the SMILES notation for N-[[(2-ethoxyacetyl)amino]carbamothioyl]-4-hexoxybenzamide?
The canonical SMILES for N-[[(2-ethoxyacetyl)amino]carbamothioyl]-4-hexoxybenzamide is CCCCCCOc1ccc(C(=O)NC(=S)NNC(=O)COCC)cc1.
What is the InChIKey of N-[[(2-ethoxyacetyl)amino]carbamothioyl]-4-hexoxybenzamide?
The InChIKey is UOABAOKFGAQZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4S/c1-3-5-6-7-12-25-15-10-8-14(9-11-15)17(23)19-18(26)21-20-16(22)13-24-4-2/h8-11H,3-7,12-13H2,1-2H3,(H,20,22)(H2,19,21,23,26).
What are the key properties of N-[[(2-ethoxyacetyl)amino]carbamothioyl]-4-hexoxybenzamide?
N-[[(2-ethoxyacetyl)amino]carbamothioyl]-4-hexoxybenzamide has a molecular weight of 381.50 g/mol, XLogP of 2.32, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2-ethoxyacetyl)amino]carbamothioyl]-4-hexoxybenzamide is sourced from PubChem (CID 17141001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).