N-[(butanoylamino)carbamothioyl]-4-propoxybenzamide

C15H21N3O3S — CID 17340166

IUPACN-[(butanoylamino)carbamothioyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NC(=S)NNC(=O)CCC)cc1
InChIInChI=1S/C15H21N3O3S/c1-3-5-13(19)17-18-15(22)16-14(20)11-6-8-12(9-7-11)21-10-4-2/h6-9H,3-5,10H2,1-2H3,(H,17,19)(H2,16,18,20,22)
InChIKeyBLVDOZGMEPTRDX-UHFFFAOYSA-N
MW323.42 g/mol
LogP1.91
Rot. Bonds6

About N-[(butanoylamino)carbamothioyl]-4-propoxybenzamide

N-[(butanoylamino)carbamothioyl]-4-propoxybenzamide (PubChem CID 17340166) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is N-[(butanoylamino)carbamothioyl]-4-propoxybenzamide.

Molecular Properties

Compound NameN-[(butanoylamino)carbamothioyl]-4-propoxybenzamide
PubChem CID17340166
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC NameN-[(butanoylamino)carbamothioyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NC(=S)NNC(=O)CCC)cc1
InChIInChI=1S/C15H21N3O3S/c1-3-5-13(19)17-18-15(22)16-14(20)11-6-8-12(9-7-11)21-10-4-2/h6-9H,3-5,10H2,1-2H3,(H,17,19)(H2,16,18,20,22)
InChIKeyBLVDOZGMEPTRDX-UHFFFAOYSA-N
XLogP1.91
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
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'}

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Related Compounds

N-(methylcarbamothioyl)-4-propoxybenzamide
CID 3665751
N-[(butanoylamino)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17340176
N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]-4-propoxybenzamide
CID 4939190
N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-propoxybenzamide
CID 4939052
N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953184
N'-butanoyl-4-butoxybenzohydrazide
CID 17340318
4-hexoxy-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]benzamide
CID 4934719
N-[[(2-ethoxyacetyl)amino]carbamothioyl]-4-hexoxybenzamide
CID 17141001
N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 4949545
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

Frequently Asked Questions

What is the IUPAC name of N-[(butanoylamino)carbamothioyl]-4-propoxybenzamide?
The IUPAC name of N-[(butanoylamino)carbamothioyl]-4-propoxybenzamide (CID 17340166) is N-[(butanoylamino)carbamothioyl]-4-propoxybenzamide.
What is the SMILES notation for N-[(butanoylamino)carbamothioyl]-4-propoxybenzamide?
The canonical SMILES for N-[(butanoylamino)carbamothioyl]-4-propoxybenzamide is CCCOc1ccc(C(=O)NC(=S)NNC(=O)CCC)cc1.
What is the InChIKey of N-[(butanoylamino)carbamothioyl]-4-propoxybenzamide?
The InChIKey is BLVDOZGMEPTRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-3-5-13(19)17-18-15(22)16-14(20)11-6-8-12(9-7-11)21-10-4-2/h6-9H,3-5,10H2,1-2H3,(H,17,19)(H2,16,18,20,22).
What are the key properties of N-[(butanoylamino)carbamothioyl]-4-propoxybenzamide?
N-[(butanoylamino)carbamothioyl]-4-propoxybenzamide has a molecular weight of 323.42 g/mol, XLogP of 1.91, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(butanoylamino)carbamothioyl]-4-propoxybenzamide is sourced from PubChem (CID 17340166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).