4-(2-methylpropoxy)-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]benzamide

C23H29N3O3S — CID 979173

IUPAC4-(2-methylpropoxy)-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]benzamide
SMILESCC(C)COc1ccc(C(=O)NC(=S)Nc2ccc(CN3CCOCC3)cc2)cc1
InChIInChI=1S/C23H29N3O3S/c1-17(2)16-29-21-9-5-19(6-10-21)22(27)25-23(30)24-20-7-3-18(4-8-20)15-26-11-13-28-14-12-26/h3-10,17H,11-16H2,1-2H3,(H2,24,25,27,30)
InChIKeyGHLJVEKNNIWOIL-UHFFFAOYSA-N
MW427.57 g/mol
LogP3.68
Rot. Bonds7

About 4-(2-methylpropoxy)-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]benzamide

4-(2-methylpropoxy)-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]benzamide (PubChem CID 979173) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is 4-(2-methylpropoxy)-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-(2-methylpropoxy)-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]benzamide
PubChem CID979173
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Name4-(2-methylpropoxy)-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]benzamide
SMILESCC(C)COc1ccc(C(=O)NC(=S)Nc2ccc(CN3CCOCC3)cc2)cc1
InChIInChI=1S/C23H29N3O3S/c1-17(2)16-29-21-9-5-19(6-10-21)22(27)25-23(30)24-20-7-3-18(4-8-20)15-26-11-13-28-14-12-26/h3-10,17H,11-16H2,1-2H3,(H2,24,25,27,30)
InChIKeyGHLJVEKNNIWOIL-UHFFFAOYSA-N
XLogP3.68
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-Ethoxybenzoyl)-4-phenylpiperazine
CID 710515
4-Methoxy-N-[2-(morpholine-4-carbonyl)-phenyl]-benzamide
CID 727270
4-(cyclopropylcarbamothioylamino)-N-(4-ethoxyphenyl)benzamide
CID 2108618
N-[1-(2,3-Dimethyl-phenylthiocarbamoyl)-piperidin-4-yl]-4-methoxy-benzamide
CID 3218725
N-[ethyl(phenyl)carbamothioyl]-2-(4-methoxyphenyl)acetamide
CID 833540
4-methoxy-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide
CID 952362
N-(2-furylmethyl)-N'-[4-(4-morpholinylcarbonyl)phenyl]thiourea
CID 970217
N-[4-(morpholin-4-ylmethyl)phenyl]-4-propoxybenzamide
CID 1617297
4-sec-butoxy-N-[4-(4-morpholinylmethyl)phenyl]benzamide
CID 2940925
N-[4-(morpholin-4-ylmethyl)phenyl]-3-propoxybenzamide
CID 4459139
N-(4-methylphenyl)-2-[4-[2-(4-propanoylphenoxy)acetyl]piperazin-1-yl]acetamide
CID 9169702
O-[4-(4-toluidinocarbonyl)phenyl] 4-morpholinecarbothioate
CID 1040793

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropoxy)-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-(2-methylpropoxy)-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]benzamide (CID 979173) is 4-(2-methylpropoxy)-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-(2-methylpropoxy)-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-(2-methylpropoxy)-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]benzamide is CC(C)COc1ccc(C(=O)NC(=S)Nc2ccc(CN3CCOCC3)cc2)cc1.
What is the InChIKey of 4-(2-methylpropoxy)-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]benzamide?
The InChIKey is GHLJVEKNNIWOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-17(2)16-29-21-9-5-19(6-10-21)22(27)25-23(30)24-20-7-3-18(4-8-20)15-26-11-13-28-14-12-26/h3-10,17H,11-16H2,1-2H3,(H2,24,25,27,30).
What are the key properties of 4-(2-methylpropoxy)-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]benzamide?
4-(2-methylpropoxy)-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]benzamide has a molecular weight of 427.57 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropoxy)-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 979173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).