N-[(butanoylamino)carbamothioyl]-4-propan-2-yloxybenzamide

C15H21N3O3S — CID 17340176

IUPACN-[(butanoylamino)carbamothioyl]-4-propan-2-yloxybenzamide
SMILESCCCC(=O)NNC(=S)NC(=O)c1ccc(OC(C)C)cc1
InChIInChI=1S/C15H21N3O3S/c1-4-5-13(19)17-18-15(22)16-14(20)11-6-8-12(9-7-11)21-10(2)3/h6-10H,4-5H2,1-3H3,(H,17,19)(H2,16,18,20,22)
InChIKeyHHVZKVXHLIJLEO-UHFFFAOYSA-N
MW323.42 g/mol
LogP1.91
Rot. Bonds5

About N-[(butanoylamino)carbamothioyl]-4-propan-2-yloxybenzamide

N-[(butanoylamino)carbamothioyl]-4-propan-2-yloxybenzamide (PubChem CID 17340176) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is N-[(butanoylamino)carbamothioyl]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[(butanoylamino)carbamothioyl]-4-propan-2-yloxybenzamide
PubChem CID17340176
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC NameN-[(butanoylamino)carbamothioyl]-4-propan-2-yloxybenzamide
SMILESCCCC(=O)NNC(=S)NC(=O)c1ccc(OC(C)C)cc1
InChIInChI=1S/C15H21N3O3S/c1-4-5-13(19)17-18-15(22)16-14(20)11-6-8-12(9-7-11)21-10(2)3/h6-10H,4-5H2,1-3H3,(H,17,19)(H2,16,18,20,22)
InChIKeyHHVZKVXHLIJLEO-UHFFFAOYSA-N
XLogP1.91
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(butanoylamino)carbamothioyl]-4-propan-2-yloxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-butanoyl-4-propan-2-yloxybenzohydrazide
CID 17340325
N-[(butanoylamino)carbamothioyl]-4-propoxybenzamide
CID 17340166
N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]-4-propan-2-yloxybenzamide
CID 4952382
N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-propan-2-yloxybenzamide
CID 4952322
N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]-4-propan-2-yloxybenzamide
CID 4952364
N-(1-hydroxybutan-2-ylcarbamothioyl)-4-propan-2-yloxybenzamide
CID 17162169
N-[(4-butoxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 4952309
N-(benzamidocarbamothioyl)-4-butan-2-yloxybenzamide
CID 17141736
N-[(4-butan-2-yloxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17160769
N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 4949545
N-(diethylcarbamothioyl)-4-propan-2-yloxybenzamide
CID 4952195
4-propan-2-yloxy-N-(prop-2-enylcarbamothioyl)benzamide
CID 4952255

Frequently Asked Questions

What is the IUPAC name of N-[(butanoylamino)carbamothioyl]-4-propan-2-yloxybenzamide?
The IUPAC name of N-[(butanoylamino)carbamothioyl]-4-propan-2-yloxybenzamide (CID 17340176) is N-[(butanoylamino)carbamothioyl]-4-propan-2-yloxybenzamide.
What is the SMILES notation for N-[(butanoylamino)carbamothioyl]-4-propan-2-yloxybenzamide?
The canonical SMILES for N-[(butanoylamino)carbamothioyl]-4-propan-2-yloxybenzamide is CCCC(=O)NNC(=S)NC(=O)c1ccc(OC(C)C)cc1.
What is the InChIKey of N-[(butanoylamino)carbamothioyl]-4-propan-2-yloxybenzamide?
The InChIKey is HHVZKVXHLIJLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-4-5-13(19)17-18-15(22)16-14(20)11-6-8-12(9-7-11)21-10(2)3/h6-10H,4-5H2,1-3H3,(H,17,19)(H2,16,18,20,22).
What are the key properties of N-[(butanoylamino)carbamothioyl]-4-propan-2-yloxybenzamide?
N-[(butanoylamino)carbamothioyl]-4-propan-2-yloxybenzamide has a molecular weight of 323.42 g/mol, XLogP of 1.91, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(butanoylamino)carbamothioyl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 17340176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).