N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-2,2-dimethylpropanamide

C15H20N4O2S2 — CID 4659447

IUPACN-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-2,2-dimethylpropanamide
SMILESCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)C(C)(C)C)cc1
InChIInChI=1S/C15H20N4O2S2/c1-9(20)16-13(22)17-10-5-7-11(8-6-10)18-14(23)19-12(21)15(2,3)4/h5-8H,1-4H3,(H2,16,17,20,22)(H2,18,19,21,23)
InChIKeyQKDSKQQJIKVVKS-UHFFFAOYSA-N
MW352.49 g/mol
LogP2.38
Rot. Bonds2

About N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-2,2-dimethylpropanamide

N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-2,2-dimethylpropanamide (PubChem CID 4659447) has the molecular formula C15H20N4O2S2 and a molecular weight of 352.49 g/mol. Its IUPAC name is N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-2,2-dimethylpropanamide
PubChem CID4659447
Molecular FormulaC15H20N4O2S2
Molecular Weight352.49 g/mol
Exact Mass352.10
IUPAC NameN-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-2,2-dimethylpropanamide
SMILESCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)C(C)(C)C)cc1
InChIInChI=1S/C15H20N4O2S2/c1-9(20)16-13(22)17-10-5-7-11(8-6-10)18-14(23)19-12(21)15(2,3)4/h5-8H,1-4H3,(H2,16,17,20,22)(H2,18,19,21,23)
InChIKeyQKDSKQQJIKVVKS-UHFFFAOYSA-N
XLogP2.38
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.49
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-N-[(4-nitrophenyl)carbamothioyl]propanamide
CID 2983548
N-[4-(acetylcarbamothioylamino)phenyl]-4-tert-butylbenzamide
CID 979162
2,2-dimethyl-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]propanamide
CID 17099800
N-[4-(2,2-dimethylpropanoylcarbamothioylamino)phenyl]-2-methylbenzamide
CID 17251764
2,2-dimethyl-N-[(4-propoxyphenyl)carbamothioyl]propanamide
CID 4943273
2,2-dimethyl-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]propanamide
CID 4950054
2,2-dimethyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]carbamothioyl]propanamide
CID 925579
4-(2,2-dimethylpropanoylcarbamothioylamino)-N,N-dipropylbenzamide
CID 17196512
N-[(4-heptoxyphenyl)carbamothioyl]-2,2-dimethylpropanamide
CID 4951646
N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-2,2-dimethylpropanamide
CID 17160323
2,2-dimethyl-N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]propanamide
CID 17195011
N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide
CID 17100035

Frequently Asked Questions

What is the IUPAC name of N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-2,2-dimethylpropanamide (CID 4659447) is N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-2,2-dimethylpropanamide is CC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)C(C)(C)C)cc1.
What is the InChIKey of N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-2,2-dimethylpropanamide?
The InChIKey is QKDSKQQJIKVVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2S2/c1-9(20)16-13(22)17-10-5-7-11(8-6-10)18-14(23)19-12(21)15(2,3)4/h5-8H,1-4H3,(H2,16,17,20,22)(H2,18,19,21,23).
What are the key properties of N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-2,2-dimethylpropanamide?
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-2,2-dimethylpropanamide has a molecular weight of 352.49 g/mol, XLogP of 2.38, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 4659447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).