3-butan-2-yloxy-N-[[3-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide

C23H29N3O3S — CID 43912172

IUPAC3-butan-2-yloxy-N-[[3-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
SMILESCCC(C)Oc1cccc(C(=O)NC(=S)Nc2cccc(CCC(=O)N(C)C)c2)c1
InChIInChI=1S/C23H29N3O3S/c1-5-16(2)29-20-11-7-9-18(15-20)22(28)25-23(30)24-19-10-6-8-17(14-19)12-13-21(27)26(3)4/h6-11,14-16H,5,12-13H2,1-4H3,(H2,24,25,28,30)
InChIKeyPWENVVGKRMNWJI-UHFFFAOYSA-N
MW427.57 g/mol
LogP4.01
Rot. Bonds8

About 3-butan-2-yloxy-N-[[3-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide

3-butan-2-yloxy-N-[[3-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide (PubChem CID 43912172) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is 3-butan-2-yloxy-N-[[3-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-butan-2-yloxy-N-[[3-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
PubChem CID43912172
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Name3-butan-2-yloxy-N-[[3-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
SMILESCCC(C)Oc1cccc(C(=O)NC(=S)Nc2cccc(CCC(=O)N(C)C)c2)c1
InChIInChI=1S/C23H29N3O3S/c1-5-16(2)29-20-11-7-9-18(15-20)22(28)25-23(30)24-19-10-6-8-17(14-19)12-13-21(27)26(3)4/h6-11,14-16H,5,12-13H2,1-4H3,(H2,24,25,28,30)
InChIKeyPWENVVGKRMNWJI-UHFFFAOYSA-N
XLogP4.01
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.01
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-bromo-N-[[3-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
CID 54792322
N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 46760783
3-butan-2-yloxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 17150032
3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-ethylbenzamide
CID 17231000
N-benzyl-3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-methylbenzamide
CID 43877386
N-[[3-(butanoylamino)phenyl]carbamothioyl]-3-butan-2-yloxybenzamide
CID 17187764
3-butan-2-yloxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170066
N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 46760781
4-bromo-N-[[3-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
CID 54791440
3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N,N-dipropylbenzamide
CID 43877310
3-butan-2-yloxy-N-[(4-methylphenyl)carbamothioyl]benzamide
CID 17150017
N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 46760745

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yloxy-N-[[3-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-butan-2-yloxy-N-[[3-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide (CID 43912172) is 3-butan-2-yloxy-N-[[3-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-butan-2-yloxy-N-[[3-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-butan-2-yloxy-N-[[3-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide is CCC(C)Oc1cccc(C(=O)NC(=S)Nc2cccc(CCC(=O)N(C)C)c2)c1.
What is the InChIKey of 3-butan-2-yloxy-N-[[3-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide?
The InChIKey is PWENVVGKRMNWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-5-16(2)29-20-11-7-9-18(15-20)22(28)25-23(30)24-19-10-6-8-17(14-19)12-13-21(27)26(3)4/h6-11,14-16H,5,12-13H2,1-4H3,(H2,24,25,28,30).
What are the key properties of 3-butan-2-yloxy-N-[[3-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide?
3-butan-2-yloxy-N-[[3-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide has a molecular weight of 427.57 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yloxy-N-[[3-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 43912172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).