N-[4-[N-(methylcarbamothioylamino)-C-[C-phenyl-N-(propanethioylamino)carbonimidoyl]carbonimidoyl]phenyl]acetamide

C21H24N6OS2 — CID 158365258

IUPACN-[4-[N-(methylcarbamothioylamino)-C-[C-phenyl-N-(propanethioylamino)carbonimidoyl]carbonimidoyl]phenyl]acetamide
SMILESCCC(=S)NN=C(C(=NNC(=S)NC)c1ccc(NC(C)=O)cc1)c1ccccc1
InChIInChI=1S/C21H24N6OS2/c1-4-18(29)24-25-19(15-8-6-5-7-9-15)20(26-27-21(30)22-3)16-10-12-17(13-11-16)23-14(2)28/h5-13H,4H2,1-3H3,(H,23,28)(H,24,29)(H2,22,27,30)
InChIKeyGQJAJVVDLNRGMD-UHFFFAOYSA-N
MW440.60 g/mol
LogP3.17
Rot. Bonds7

About N-[4-[N-(methylcarbamothioylamino)-C-[C-phenyl-N-(propanethioylamino)carbonimidoyl]carbonimidoyl]phenyl]acetamide

N-[4-[N-(methylcarbamothioylamino)-C-[C-phenyl-N-(propanethioylamino)carbonimidoyl]carbonimidoyl]phenyl]acetamide (PubChem CID 158365258) has the molecular formula C21H24N6OS2 and a molecular weight of 440.60 g/mol. Its IUPAC name is N-[4-[N-(methylcarbamothioylamino)-C-[C-phenyl-N-(propanethioylamino)carbonimidoyl]carbonimidoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[N-(methylcarbamothioylamino)-C-[C-phenyl-N-(propanethioylamino)carbonimidoyl]carbonimidoyl]phenyl]acetamide
PubChem CID158365258
Molecular FormulaC21H24N6OS2
Molecular Weight440.60 g/mol
Exact Mass440.15
IUPAC NameN-[4-[N-(methylcarbamothioylamino)-C-[C-phenyl-N-(propanethioylamino)carbonimidoyl]carbonimidoyl]phenyl]acetamide
SMILESCCC(=S)NN=C(C(=NNC(=S)NC)c1ccc(NC(C)=O)cc1)c1ccccc1
InChIInChI=1S/C21H24N6OS2/c1-4-18(29)24-25-19(15-8-6-5-7-9-15)20(26-27-21(30)22-3)16-10-12-17(13-11-16)23-14(2)28/h5-13H,4H2,1-3H3,(H,23,28)(H,24,29)(H2,22,27,30)
InChIKeyGQJAJVVDLNRGMD-UHFFFAOYSA-N
XLogP3.17
TPSA89.91 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.60
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-[[1-(4-ethylphenyl)-1-(methylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]propanethioamide
CID 157307178
(2Z)-N-methyl-2-phenyl-2-(phenylcarbamothioylhydrazinylidene)acetamide
CID 89330128
methyl 4-[[[2-[(4-methoxycarbonylphenyl)carbamothioylhydrazinylidene]-2-(4-methoxyphenyl)-1-phenylethylidene]amino]carbamothioylamino]benzoate
CID 6832033
1-[(E)-[(2E)-2-(carbamothioylhydrazinylidene)-1-(4-formylphenyl)-2-phenylethylidene]amino]-3-methylthiourea
CID 142539195
N-[4-(methylcarbamothioylamino)phenyl]acetamide
CID 7941957
[[[1-[4-(methylamino)phenyl]-1-(methylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]carbamothioylamino]methyl-triphenylphosphanium
CID 158749013
[[[2-(4-bromophenyl)-2-(methylcarbamothioylhydrazinylidene)-1-phenylethylidene]amino]carbamothioylamino]methyl-triphenylphosphanium
CID 158385933
N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
CID 1314274
N-methylethanamine;N-phenylacetamide
CID 156841550
1-methyl-3-[(E)-[(3E)-3-[[[4-[[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]carbamoyl]benzoyl]amino]carbamothioylhydrazinylidene]butan-2-ylidene]amino]thiourea
CID 58238437
N-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]acetamide
CID 910312
ethyl 2-(acetylhydrazinylidene)-2-phenylacetate
CID 90720670

Frequently Asked Questions

What is the IUPAC name of N-[4-[N-(methylcarbamothioylamino)-C-[C-phenyl-N-(propanethioylamino)carbonimidoyl]carbonimidoyl]phenyl]acetamide?
The IUPAC name of N-[4-[N-(methylcarbamothioylamino)-C-[C-phenyl-N-(propanethioylamino)carbonimidoyl]carbonimidoyl]phenyl]acetamide (CID 158365258) is N-[4-[N-(methylcarbamothioylamino)-C-[C-phenyl-N-(propanethioylamino)carbonimidoyl]carbonimidoyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[N-(methylcarbamothioylamino)-C-[C-phenyl-N-(propanethioylamino)carbonimidoyl]carbonimidoyl]phenyl]acetamide?
The canonical SMILES for N-[4-[N-(methylcarbamothioylamino)-C-[C-phenyl-N-(propanethioylamino)carbonimidoyl]carbonimidoyl]phenyl]acetamide is CCC(=S)NN=C(C(=NNC(=S)NC)c1ccc(NC(C)=O)cc1)c1ccccc1.
What is the InChIKey of N-[4-[N-(methylcarbamothioylamino)-C-[C-phenyl-N-(propanethioylamino)carbonimidoyl]carbonimidoyl]phenyl]acetamide?
The InChIKey is GQJAJVVDLNRGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6OS2/c1-4-18(29)24-25-19(15-8-6-5-7-9-15)20(26-27-21(30)22-3)16-10-12-17(13-11-16)23-14(2)28/h5-13H,4H2,1-3H3,(H,23,28)(H,24,29)(H2,22,27,30).
What are the key properties of N-[4-[N-(methylcarbamothioylamino)-C-[C-phenyl-N-(propanethioylamino)carbonimidoyl]carbonimidoyl]phenyl]acetamide?
N-[4-[N-(methylcarbamothioylamino)-C-[C-phenyl-N-(propanethioylamino)carbonimidoyl]carbonimidoyl]phenyl]acetamide has a molecular weight of 440.60 g/mol, XLogP of 3.17, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[N-(methylcarbamothioylamino)-C-[C-phenyl-N-(propanethioylamino)carbonimidoyl]carbonimidoyl]phenyl]acetamide is sourced from PubChem (CID 158365258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).