3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N,N-dipropylbenzamide

C25H33N3O3S — CID 43877310

IUPAC3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N,N-dipropylbenzamide
SMILESCCCN(CCC)C(=O)c1cccc(NC(=S)NC(=O)c2cccc(OC(C)CC)c2)c1
InChIInChI=1S/C25H33N3O3S/c1-5-14-28(15-6-2)24(30)20-11-8-12-21(16-20)26-25(32)27-23(29)19-10-9-13-22(17-19)31-18(4)7-3/h8-13,16-18H,5-7,14-15H2,1-4H3,(H2,26,27,29,32)
InChIKeySQPBNGPYYOYCIK-UHFFFAOYSA-N
MW455.62 g/mol
LogP5.25
Rot. Bonds10

About 3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N,N-dipropylbenzamide

3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N,N-dipropylbenzamide (PubChem CID 43877310) has the molecular formula C25H33N3O3S and a molecular weight of 455.62 g/mol. Its IUPAC name is 3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N,N-dipropylbenzamide.

Molecular Properties

Compound Name3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N,N-dipropylbenzamide
PubChem CID43877310
Molecular FormulaC25H33N3O3S
Molecular Weight455.62 g/mol
Exact Mass455.22
IUPAC Name3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N,N-dipropylbenzamide
SMILESCCCN(CCC)C(=O)c1cccc(NC(=S)NC(=O)c2cccc(OC(C)CC)c2)c1
InChIInChI=1S/C25H33N3O3S/c1-5-14-28(15-6-2)24(30)20-11-8-12-21(16-20)26-25(32)27-23(29)19-10-9-13-22(17-19)31-18(4)7-3/h8-13,16-18H,5-7,14-15H2,1-4H3,(H2,26,27,29,32)
InChIKeySQPBNGPYYOYCIK-UHFFFAOYSA-N
XLogP5.25
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-ethylbenzamide
CID 17231000
3-[(3-butoxybenzoyl)carbamothioylamino]-N,N-dipropylbenzamide
CID 26162655
3-butan-2-yloxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 17150032
N-benzyl-3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-methylbenzamide
CID 43877386
N-[[3-(butanoylamino)phenyl]carbamothioyl]-3-butan-2-yloxybenzamide
CID 17187764
3-[(4-butan-2-yloxybenzoyl)amino]-N,N-dipropylbenzamide
CID 43877291
3-butan-2-yloxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170066
3-butan-2-yloxy-N-[(4-methylphenyl)carbamothioyl]benzamide
CID 17150017
3-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 17197776
3-butan-2-yloxy-N-[[3-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
CID 43912172
4-butan-2-yloxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154943
3-butan-2-yloxy-N-[(4-heptoxyphenyl)carbamothioyl]benzamide
CID 17150128

Frequently Asked Questions

What is the IUPAC name of 3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N,N-dipropylbenzamide?
The IUPAC name of 3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N,N-dipropylbenzamide (CID 43877310) is 3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N,N-dipropylbenzamide.
What is the SMILES notation for 3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N,N-dipropylbenzamide?
The canonical SMILES for 3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N,N-dipropylbenzamide is CCCN(CCC)C(=O)c1cccc(NC(=S)NC(=O)c2cccc(OC(C)CC)c2)c1.
What is the InChIKey of 3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N,N-dipropylbenzamide?
The InChIKey is SQPBNGPYYOYCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3S/c1-5-14-28(15-6-2)24(30)20-11-8-12-21(16-20)26-25(32)27-23(29)19-10-9-13-22(17-19)31-18(4)7-3/h8-13,16-18H,5-7,14-15H2,1-4H3,(H2,26,27,29,32).
What are the key properties of 3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N,N-dipropylbenzamide?
3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N,N-dipropylbenzamide has a molecular weight of 455.62 g/mol, XLogP of 5.25, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N,N-dipropylbenzamide is sourced from PubChem (CID 43877310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).