N-[[4-[6-(dimethylamino)-2-oxohexyl]phenyl]carbamothioyl]-4-methylbenzamide

C23H29N3O2S — CID 162212336

IUPACN-[[4-[6-(dimethylamino)-2-oxohexyl]phenyl]carbamothioyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccc(CC(=O)CCCCN(C)C)cc2)cc1
InChIInChI=1S/C23H29N3O2S/c1-17-7-11-19(12-8-17)22(28)25-23(29)24-20-13-9-18(10-14-20)16-21(27)6-4-5-15-26(2)3/h7-14H,4-6,15-16H2,1-3H3,(H2,24,25,28,29)
InChIKeyZTAAYMUPMIPLCX-UHFFFAOYSA-N
MW411.57 g/mol
LogP3.97
Rot. Bonds9

About N-[[4-[6-(dimethylamino)-2-oxohexyl]phenyl]carbamothioyl]-4-methylbenzamide

N-[[4-[6-(dimethylamino)-2-oxohexyl]phenyl]carbamothioyl]-4-methylbenzamide (PubChem CID 162212336) has the molecular formula C23H29N3O2S and a molecular weight of 411.57 g/mol. Its IUPAC name is N-[[4-[6-(dimethylamino)-2-oxohexyl]phenyl]carbamothioyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[[4-[6-(dimethylamino)-2-oxohexyl]phenyl]carbamothioyl]-4-methylbenzamide
PubChem CID162212336
Molecular FormulaC23H29N3O2S
Molecular Weight411.57 g/mol
Exact Mass411.20
IUPAC NameN-[[4-[6-(dimethylamino)-2-oxohexyl]phenyl]carbamothioyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccc(CC(=O)CCCCN(C)C)cc2)cc1
InChIInChI=1S/C23H29N3O2S/c1-17-7-11-19(12-8-17)22(28)25-23(29)24-20-13-9-18(10-14-20)16-21(27)6-4-5-15-26(2)3/h7-14H,4-6,15-16H2,1-3H3,(H2,24,25,28,29)
InChIKeyZTAAYMUPMIPLCX-UHFFFAOYSA-N
XLogP3.97
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 53.97
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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Frequently Asked Questions

What is the IUPAC name of N-[[4-[6-(dimethylamino)-2-oxohexyl]phenyl]carbamothioyl]-4-methylbenzamide?
The IUPAC name of N-[[4-[6-(dimethylamino)-2-oxohexyl]phenyl]carbamothioyl]-4-methylbenzamide (CID 162212336) is N-[[4-[6-(dimethylamino)-2-oxohexyl]phenyl]carbamothioyl]-4-methylbenzamide.
What is the SMILES notation for N-[[4-[6-(dimethylamino)-2-oxohexyl]phenyl]carbamothioyl]-4-methylbenzamide?
The canonical SMILES for N-[[4-[6-(dimethylamino)-2-oxohexyl]phenyl]carbamothioyl]-4-methylbenzamide is Cc1ccc(C(=O)NC(=S)Nc2ccc(CC(=O)CCCCN(C)C)cc2)cc1.
What is the InChIKey of N-[[4-[6-(dimethylamino)-2-oxohexyl]phenyl]carbamothioyl]-4-methylbenzamide?
The InChIKey is ZTAAYMUPMIPLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2S/c1-17-7-11-19(12-8-17)22(28)25-23(29)24-20-13-9-18(10-14-20)16-21(27)6-4-5-15-26(2)3/h7-14H,4-6,15-16H2,1-3H3,(H2,24,25,28,29).
What are the key properties of N-[[4-[6-(dimethylamino)-2-oxohexyl]phenyl]carbamothioyl]-4-methylbenzamide?
N-[[4-[6-(dimethylamino)-2-oxohexyl]phenyl]carbamothioyl]-4-methylbenzamide has a molecular weight of 411.57 g/mol, XLogP of 3.97, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[6-(dimethylamino)-2-oxohexyl]phenyl]carbamothioyl]-4-methylbenzamide is sourced from PubChem (CID 162212336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).