N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-4-(3-methylbutoxy)benzamide

C24H30N4O4S — CID 4949545

IUPACN-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-4-(3-methylbutoxy)benzamide
SMILESCCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(OCCC(C)C)cc2)cc1
InChIInChI=1S/C24H30N4O4S/c1-4-5-21(29)25-19-10-6-18(7-11-19)23(31)27-28-24(33)26-22(30)17-8-12-20(13-9-17)32-15-14-16(2)3/h6-13,16H,4-5,14-15H2,1-3H3,(H,25,29)(H,27,31)(H2,26,28,30,33)
InChIKeyNMKGUJBEVRYEDA-UHFFFAOYSA-N
MW470.60 g/mol
LogP3.80
Rot. Bonds9

About N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-4-(3-methylbutoxy)benzamide

N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-4-(3-methylbutoxy)benzamide (PubChem CID 4949545) has the molecular formula C24H30N4O4S and a molecular weight of 470.60 g/mol. Its IUPAC name is N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-4-(3-methylbutoxy)benzamide.

Molecular Properties

Compound NameN-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-4-(3-methylbutoxy)benzamide
PubChem CID4949545
Molecular FormulaC24H30N4O4S
Molecular Weight470.60 g/mol
Exact Mass470.20
IUPAC NameN-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-4-(3-methylbutoxy)benzamide
SMILESCCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(OCCC(C)C)cc2)cc1
InChIInChI=1S/C24H30N4O4S/c1-4-5-21(29)25-19-10-6-18(7-11-19)23(31)27-28-24(33)26-22(30)17-8-12-20(13-9-17)32-15-14-16(2)3/h6-13,16H,4-5,14-15H2,1-3H3,(H,25,29)(H,27,31)(H2,26,28,30,33)
InChIKeyNMKGUJBEVRYEDA-UHFFFAOYSA-N
XLogP3.80
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3-methylbutoxy)-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 4949606
N-[4-[[[4-(3-methylbutoxy)benzoyl]amino]carbamoyl]phenyl]butanamide
CID 4948474
N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953184
N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]-4-propoxybenzamide
CID 4939190
4-hexoxy-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 4934688
4-heptoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
CID 4951117
5-bromo-N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351193
N'-butanoyl-4-(3-methylbutoxy)benzohydrazide
CID 4927928
4-(2-methoxyethoxy)-N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 17353952
N-[(4-hydroxyphenyl)carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 4948889
N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953226
3-bromo-4-(3-methylbutoxy)-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 17339861

Frequently Asked Questions

What is the IUPAC name of N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-4-(3-methylbutoxy)benzamide?
The IUPAC name of N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-4-(3-methylbutoxy)benzamide (CID 4949545) is N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-4-(3-methylbutoxy)benzamide.
What is the SMILES notation for N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-4-(3-methylbutoxy)benzamide?
The canonical SMILES for N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-4-(3-methylbutoxy)benzamide is CCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(OCCC(C)C)cc2)cc1.
What is the InChIKey of N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-4-(3-methylbutoxy)benzamide?
The InChIKey is NMKGUJBEVRYEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4S/c1-4-5-21(29)25-19-10-6-18(7-11-19)23(31)27-28-24(33)26-22(30)17-8-12-20(13-9-17)32-15-14-16(2)3/h6-13,16H,4-5,14-15H2,1-3H3,(H,25,29)(H,27,31)(H2,26,28,30,33).
What are the key properties of N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-4-(3-methylbutoxy)benzamide?
N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-4-(3-methylbutoxy)benzamide has a molecular weight of 470.60 g/mol, XLogP of 3.80, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-4-(3-methylbutoxy)benzamide is sourced from PubChem (CID 4949545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).