N-[4-[[3-chloro-4-[hexyl(methyl)amino]phenyl]carbamothioylamino]phenyl]acetamide

C22H29ClN4OS — CID 15954825

IUPACN-[4-[[3-chloro-4-[hexyl(methyl)amino]phenyl]carbamothioylamino]phenyl]acetamide
SMILESCCCCCCN(C)c1ccc(NC(=S)Nc2ccc(NC(C)=O)cc2)cc1Cl
InChIInChI=1S/C22H29ClN4OS/c1-4-5-6-7-14-27(3)21-13-12-19(15-20(21)23)26-22(29)25-18-10-8-17(9-11-18)24-16(2)28/h8-13,15H,4-7,14H2,1-3H3,(H,24,28)(H2,25,26,29)
InChIKeyXBESGIDESYTIAS-UHFFFAOYSA-N
MW433.02 g/mol
LogP6.12
Rot. Bonds9

About N-[4-[[3-chloro-4-[hexyl(methyl)amino]phenyl]carbamothioylamino]phenyl]acetamide

N-[4-[[3-chloro-4-[hexyl(methyl)amino]phenyl]carbamothioylamino]phenyl]acetamide (PubChem CID 15954825) has the molecular formula C22H29ClN4OS and a molecular weight of 433.02 g/mol. Its IUPAC name is N-[4-[[3-chloro-4-[hexyl(methyl)amino]phenyl]carbamothioylamino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[3-chloro-4-[hexyl(methyl)amino]phenyl]carbamothioylamino]phenyl]acetamide
PubChem CID15954825
Molecular FormulaC22H29ClN4OS
Molecular Weight433.02 g/mol
Exact Mass432.18
IUPAC NameN-[4-[[3-chloro-4-[hexyl(methyl)amino]phenyl]carbamothioylamino]phenyl]acetamide
SMILESCCCCCCN(C)c1ccc(NC(=S)Nc2ccc(NC(C)=O)cc2)cc1Cl
InChIInChI=1S/C22H29ClN4OS/c1-4-5-6-7-14-27(3)21-13-12-19(15-20(21)23)26-22(29)25-18-10-8-17(9-11-18)24-16(2)28/h8-13,15H,4-7,14H2,1-3H3,(H,24,28)(H2,25,26,29)
InChIKeyXBESGIDESYTIAS-UHFFFAOYSA-N
XLogP6.12
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.02
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-[[3-chloro-4-[hexyl(methyl)amino]phenyl]carbamothioylamino]phenyl]acetamide?
The IUPAC name of N-[4-[[3-chloro-4-[hexyl(methyl)amino]phenyl]carbamothioylamino]phenyl]acetamide (CID 15954825) is N-[4-[[3-chloro-4-[hexyl(methyl)amino]phenyl]carbamothioylamino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[3-chloro-4-[hexyl(methyl)amino]phenyl]carbamothioylamino]phenyl]acetamide?
The canonical SMILES for N-[4-[[3-chloro-4-[hexyl(methyl)amino]phenyl]carbamothioylamino]phenyl]acetamide is CCCCCCN(C)c1ccc(NC(=S)Nc2ccc(NC(C)=O)cc2)cc1Cl.
What is the InChIKey of N-[4-[[3-chloro-4-[hexyl(methyl)amino]phenyl]carbamothioylamino]phenyl]acetamide?
The InChIKey is XBESGIDESYTIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4OS/c1-4-5-6-7-14-27(3)21-13-12-19(15-20(21)23)26-22(29)25-18-10-8-17(9-11-18)24-16(2)28/h8-13,15H,4-7,14H2,1-3H3,(H,24,28)(H2,25,26,29).
What are the key properties of N-[4-[[3-chloro-4-[hexyl(methyl)amino]phenyl]carbamothioylamino]phenyl]acetamide?
N-[4-[[3-chloro-4-[hexyl(methyl)amino]phenyl]carbamothioylamino]phenyl]acetamide has a molecular weight of 433.02 g/mol, XLogP of 6.12, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-chloro-4-[hexyl(methyl)amino]phenyl]carbamothioylamino]phenyl]acetamide is sourced from PubChem (CID 15954825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).