3-[(3-butoxybenzoyl)carbamothioylamino]-N,N-dipropylbenzamide

C25H33N3O3S — CID 26162655

IUPAC3-[(3-butoxybenzoyl)carbamothioylamino]-N,N-dipropylbenzamide
SMILESCCCCOc1cccc(C(=O)NC(=S)Nc2cccc(C(=O)N(CCC)CCC)c2)c1
InChIInChI=1S/C25H33N3O3S/c1-4-7-16-31-22-13-9-10-19(18-22)23(29)27-25(32)26-21-12-8-11-20(17-21)24(30)28(14-5-2)15-6-3/h8-13,17-18H,4-7,14-16H2,1-3H3,(H2,26,27,29,32)
InChIKeyPOVLZDBALPYACJ-UHFFFAOYSA-N
MW455.62 g/mol
LogP5.25
Rot. Bonds11

About 3-[(3-butoxybenzoyl)carbamothioylamino]-N,N-dipropylbenzamide

3-[(3-butoxybenzoyl)carbamothioylamino]-N,N-dipropylbenzamide (PubChem CID 26162655) has the molecular formula C25H33N3O3S and a molecular weight of 455.62 g/mol. Its IUPAC name is 3-[(3-butoxybenzoyl)carbamothioylamino]-N,N-dipropylbenzamide.

Molecular Properties

Compound Name3-[(3-butoxybenzoyl)carbamothioylamino]-N,N-dipropylbenzamide
PubChem CID26162655
Molecular FormulaC25H33N3O3S
Molecular Weight455.62 g/mol
Exact Mass455.22
IUPAC Name3-[(3-butoxybenzoyl)carbamothioylamino]-N,N-dipropylbenzamide
SMILESCCCCOc1cccc(C(=O)NC(=S)Nc2cccc(C(=O)N(CCC)CCC)c2)c1
InChIInChI=1S/C25H33N3O3S/c1-4-7-16-31-22-13-9-10-19(18-22)23(29)27-25(32)26-21-12-8-11-20(17-21)24(30)28(14-5-2)15-6-3/h8-13,17-18H,4-7,14-16H2,1-3H3,(H2,26,27,29,32)
InChIKeyPOVLZDBALPYACJ-UHFFFAOYSA-N
XLogP5.25
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.62
LogP ≤ 55.25
H-Bond Donors ≤ 52
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

3-[(3-butoxybenzoyl)carbamothioylamino]-N-ethylbenzamide
CID 17230964
3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N,N-dipropylbenzamide
CID 43877310
3-butoxy-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17340591
N,N-diethyl-3-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17194936
N-butyl-3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17197307
3-butoxy-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 28642948
N-[(4-benzamidophenyl)carbamothioyl]-3-butoxybenzamide
CID 17235751
N-phenyl-3-[(3-propoxybenzoyl)carbamothioylamino]benzamide
CID 54781287
N-[(3-butoxyphenyl)carbamothioyl]-4-ethoxybenzamide
CID 17095199
3-[[3-(2-phenylethoxy)benzoyl]amino]-N,N-dipropylbenzamide
CID 26162531
N-[(4-heptoxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955369
3-[(4-butoxybenzoyl)carbamothioylamino]benzoate
CID 2296288

Frequently Asked Questions

What is the IUPAC name of 3-[(3-butoxybenzoyl)carbamothioylamino]-N,N-dipropylbenzamide?
The IUPAC name of 3-[(3-butoxybenzoyl)carbamothioylamino]-N,N-dipropylbenzamide (CID 26162655) is 3-[(3-butoxybenzoyl)carbamothioylamino]-N,N-dipropylbenzamide.
What is the SMILES notation for 3-[(3-butoxybenzoyl)carbamothioylamino]-N,N-dipropylbenzamide?
The canonical SMILES for 3-[(3-butoxybenzoyl)carbamothioylamino]-N,N-dipropylbenzamide is CCCCOc1cccc(C(=O)NC(=S)Nc2cccc(C(=O)N(CCC)CCC)c2)c1.
What is the InChIKey of 3-[(3-butoxybenzoyl)carbamothioylamino]-N,N-dipropylbenzamide?
The InChIKey is POVLZDBALPYACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3S/c1-4-7-16-31-22-13-9-10-19(18-22)23(29)27-25(32)26-21-12-8-11-20(17-21)24(30)28(14-5-2)15-6-3/h8-13,17-18H,4-7,14-16H2,1-3H3,(H2,26,27,29,32).
What are the key properties of 3-[(3-butoxybenzoyl)carbamothioylamino]-N,N-dipropylbenzamide?
3-[(3-butoxybenzoyl)carbamothioylamino]-N,N-dipropylbenzamide has a molecular weight of 455.62 g/mol, XLogP of 5.25, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-butoxybenzoyl)carbamothioylamino]-N,N-dipropylbenzamide is sourced from PubChem (CID 26162655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).