N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]octanamide

C17H24ClN3O2S — CID 4959098

IUPACN-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]octanamide
SMILESCCCCCCCC(=O)NC(=S)NNC(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C17H24ClN3O2S/c1-2-3-4-5-6-7-15(22)19-17(24)21-20-16(23)12-13-8-10-14(18)11-9-13/h8-11H,2-7,12H2,1H3,(H,20,23)(H2,19,21,22,24)
InChIKeyZYLAYLXBWCRKNX-UHFFFAOYSA-N
MW369.92 g/mol
LogP3.26
Rot. Bonds8

About N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]octanamide

N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]octanamide (PubChem CID 4959098) has the molecular formula C17H24ClN3O2S and a molecular weight of 369.92 g/mol. Its IUPAC name is N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]octanamide.

Molecular Properties

Compound NameN-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]octanamide
PubChem CID4959098
Molecular FormulaC17H24ClN3O2S
Molecular Weight369.92 g/mol
Exact Mass369.13
IUPAC NameN-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]octanamide
SMILESCCCCCCCC(=O)NC(=S)NNC(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C17H24ClN3O2S/c1-2-3-4-5-6-7-15(22)19-17(24)21-20-16(23)12-13-8-10-14(18)11-9-13/h8-11H,2-7,12H2,1H3,(H,20,23)(H2,19,21,22,24)
InChIKeyZYLAYLXBWCRKNX-UHFFFAOYSA-N
XLogP3.26
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.92
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(4-chlorophenyl)carbamothioyl]octanamide
CID 4958861
N-[(4-chlorophenyl)carbamothioyl]heptanamide
CID 54789157
N-[(hexanoylamino)carbamothioyl]pentanamide
CID 4955659
N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-2-(4-methoxyphenyl)acetamide
CID 4938312
N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]hexanamide
CID 4954178
3-bromo-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-4-hexoxybenzamide
CID 4959970
N-[[(4-methylbenzoyl)amino]carbamothioyl]octanamide
CID 4959033
N-[(3-phenylpropanoylamino)carbamothioyl]pentanamide
CID 2301863
N-[[4-[2-(dimethylamino)-2-oxoethyl]phenyl]carbamothioyl]octanamide
CID 43915035
5-chloro-2-(hexanoylcarbamothioylamino)benzoic acid
CID 3474363
N-[4-[[[2-(4-chlorophenyl)acetyl]carbamothioylamino]carbamoyl]phenyl]butanamide
CID 4937156
1-(4-chlorophenyl)-3-(octanoylamino)urea
CID 4170220

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]octanamide?
The IUPAC name of N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]octanamide (CID 4959098) is N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]octanamide.
What is the SMILES notation for N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]octanamide?
The canonical SMILES for N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]octanamide is CCCCCCCC(=O)NC(=S)NNC(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]octanamide?
The InChIKey is ZYLAYLXBWCRKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O2S/c1-2-3-4-5-6-7-15(22)19-17(24)21-20-16(23)12-13-8-10-14(18)11-9-13/h8-11H,2-7,12H2,1H3,(H,20,23)(H2,19,21,22,24).
What are the key properties of N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]octanamide?
N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]octanamide has a molecular weight of 369.92 g/mol, XLogP of 3.26, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]octanamide is sourced from PubChem (CID 4959098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).