4-butoxy-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]carbamothioyl]benzamide

C23H30N3O3S+ — CID 7312503

IUPAC4-butoxy-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]carbamothioyl]benzamide
SMILESCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(C[NH+]3CCOCC3)cc2)cc1
InChIInChI=1S/C23H29N3O3S/c1-2-3-14-29-21-10-6-19(7-11-21)22(27)25-23(30)24-20-8-4-18(5-9-20)17-26-12-15-28-16-13-26/h4-11H,2-3,12-17H2,1H3,(H2,24,25,27,30)/p+1
InChIKeyINLXITJLTFOXLX-UHFFFAOYSA-O
MW428.58 g/mol
LogP2.41
Rot. Bonds8

About 4-butoxy-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]carbamothioyl]benzamide

4-butoxy-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]carbamothioyl]benzamide (PubChem CID 7312503) has the molecular formula C23H30N3O3S+ and a molecular weight of 428.58 g/mol. Its IUPAC name is 4-butoxy-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-butoxy-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]carbamothioyl]benzamide
PubChem CID7312503
Molecular FormulaC23H30N3O3S+
Molecular Weight428.58 g/mol
Exact Mass428.20
IUPAC Name4-butoxy-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]carbamothioyl]benzamide
SMILESCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(C[NH+]3CCOCC3)cc2)cc1
InChIInChI=1S/C23H29N3O3S/c1-2-3-14-29-21-10-6-19(7-11-21)22(27)25-23(30)24-20-8-4-18(5-9-20)17-26-12-15-28-16-13-26/h4-11H,2-3,12-17H2,1H3,(H2,24,25,27,30)/p+1
InChIKeyINLXITJLTFOXLX-UHFFFAOYSA-O
XLogP2.41
TPSA64.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 52.41
H-Bond Donors ≤ 53
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

N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4951656
4-[(4-butoxybenzoyl)carbamothioylamino]-N-methylbenzamide
CID 28642930
N-[(4-iodophenyl)carbamothioyl]-4-pentoxybenzamide
CID 4935594
4-[(4-butoxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 17218467
N-[(4-butoxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 4952309
4-(morpholin-4-ium-4-ylmethyl)-N-(4-prop-2-enoxyphenyl)benzamide
CID 7372335
N-[(4-methoxyphenyl)carbamothioyl]-4-propoxybenzamide
CID 2283977
4-[(4-hexoxybenzoyl)carbamothioylamino]benzamide
CID 4933896
4-ethoxy-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]benzamide
CID 979170
4-pentoxy-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
CID 4935590
N-[(4-cyanophenyl)carbamothioyl]-4-hexoxybenzamide
CID 4933897
N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-heptoxybenzamide
CID 17130764

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-butoxy-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]carbamothioyl]benzamide (CID 7312503) is 4-butoxy-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-butoxy-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-butoxy-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]carbamothioyl]benzamide is CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(C[NH+]3CCOCC3)cc2)cc1.
What is the InChIKey of 4-butoxy-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]carbamothioyl]benzamide?
The InChIKey is INLXITJLTFOXLX-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H29N3O3S/c1-2-3-14-29-21-10-6-19(7-11-21)22(27)25-23(30)24-20-8-4-18(5-9-20)17-26-12-15-28-16-13-26/h4-11H,2-3,12-17H2,1H3,(H2,24,25,27,30)/p+1.
What are the key properties of 4-butoxy-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]carbamothioyl]benzamide?
4-butoxy-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]carbamothioyl]benzamide has a molecular weight of 428.58 g/mol, XLogP of 2.41, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 7312503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).