N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-4-hexoxybenzamide

C24H30ClN3O3S — CID 17174639

IUPACN-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-4-hexoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)Nc2cc(NC(=O)CCC)ccc2Cl)cc1
InChIInChI=1S/C24H30ClN3O3S/c1-3-5-6-7-15-31-19-12-9-17(10-13-19)23(30)28-24(32)27-21-16-18(11-14-20(21)25)26-22(29)8-4-2/h9-14,16H,3-8,15H2,1-2H3,(H,26,29)(H2,27,28,30,32)
InChIKeyDRAFTUUFUYFBSA-UHFFFAOYSA-N
MW476.04 g/mol
LogP6.16
Rot. Bonds11

About N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-4-hexoxybenzamide

N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-4-hexoxybenzamide (PubChem CID 17174639) has the molecular formula C24H30ClN3O3S and a molecular weight of 476.04 g/mol. Its IUPAC name is N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-4-hexoxybenzamide.

Molecular Properties

Compound NameN-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-4-hexoxybenzamide
PubChem CID17174639
Molecular FormulaC24H30ClN3O3S
Molecular Weight476.04 g/mol
Exact Mass475.17
IUPAC NameN-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-4-hexoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)Nc2cc(NC(=O)CCC)ccc2Cl)cc1
InChIInChI=1S/C24H30ClN3O3S/c1-3-5-6-7-15-31-19-12-9-17(10-13-19)23(30)28-24(32)27-21-16-18(11-14-20(21)25)26-22(29)8-4-2/h9-14,16H,3-8,15H2,1-2H3,(H,26,29)(H2,27,28,30,32)
InChIKeyDRAFTUUFUYFBSA-UHFFFAOYSA-N
XLogP6.16
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.04
LogP ≤ 56.16
H-Bond Donors ≤ 53
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-(butanoylamino)phenyl]carbamothioyl]-4-hexoxybenzamide
CID 17202757
N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-4-fluorobenzamide
CID 4510137
N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-3,4,5-triethoxybenzamide
CID 17115688
N-[2-chloro-5-(propanoylamino)phenyl]-4-pentoxybenzamide
CID 55799104
N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4951656
4-hexoxy-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 4934688
N-[3-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]-4-chlorophenyl]butanamide
CID 4512219
N-[4-chloro-3-[[2-(4-methylphenoxy)acetyl]carbamothioylamino]phenyl]butanamide
CID 4512216
N-[(2,3-dichlorophenyl)carbamothioyl]-4-hexoxybenzamide
CID 4934038
4-heptoxy-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 17188635
4-butoxy-N-[(3-chloro-4-methylphenyl)carbamothioyl]benzamide
CID 2292033
N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-ethoxybenzamide
CID 4060456

Frequently Asked Questions

What is the IUPAC name of N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-4-hexoxybenzamide?
The IUPAC name of N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-4-hexoxybenzamide (CID 17174639) is N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-4-hexoxybenzamide.
What is the SMILES notation for N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-4-hexoxybenzamide?
The canonical SMILES for N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-4-hexoxybenzamide is CCCCCCOc1ccc(C(=O)NC(=S)Nc2cc(NC(=O)CCC)ccc2Cl)cc1.
What is the InChIKey of N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-4-hexoxybenzamide?
The InChIKey is DRAFTUUFUYFBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O3S/c1-3-5-6-7-15-31-19-12-9-17(10-13-19)23(30)28-24(32)27-21-16-18(11-14-20(21)25)26-22(29)8-4-2/h9-14,16H,3-8,15H2,1-2H3,(H,26,29)(H2,27,28,30,32).
What are the key properties of N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-4-hexoxybenzamide?
N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-4-hexoxybenzamide has a molecular weight of 476.04 g/mol, XLogP of 6.16, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-4-hexoxybenzamide is sourced from PubChem (CID 17174639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).