3-(4-acetylphenyl)-1-[(4-acetylphenyl)carbamothioylamino]-1-methylthiourea

C19H20N4O2S2 — CID 2370210

IUPAC3-(4-acetylphenyl)-1-[(4-acetylphenyl)carbamothioylamino]-1-methylthiourea
SMILESCC(=O)c1ccc(NC(=S)NN(C)C(=S)Nc2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C19H20N4O2S2/c1-12(24)14-4-8-16(9-5-14)20-18(26)22-23(3)19(27)21-17-10-6-15(7-11-17)13(2)25/h4-11H,1-3H3,(H,21,27)(H2,20,22,26)
InChIKeyIKVHKPJNYTTZCI-UHFFFAOYSA-N
MW400.53 g/mol
LogP3.62
Rot. Bonds4

About 3-(4-acetylphenyl)-1-[(4-acetylphenyl)carbamothioylamino]-1-methylthiourea

3-(4-acetylphenyl)-1-[(4-acetylphenyl)carbamothioylamino]-1-methylthiourea (PubChem CID 2370210) has the molecular formula C19H20N4O2S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is 3-(4-acetylphenyl)-1-[(4-acetylphenyl)carbamothioylamino]-1-methylthiourea.

Molecular Properties

Compound Name3-(4-acetylphenyl)-1-[(4-acetylphenyl)carbamothioylamino]-1-methylthiourea
PubChem CID2370210
Molecular FormulaC19H20N4O2S2
Molecular Weight400.53 g/mol
Exact Mass400.10
IUPAC Name3-(4-acetylphenyl)-1-[(4-acetylphenyl)carbamothioylamino]-1-methylthiourea
SMILESCC(=O)c1ccc(NC(=S)NN(C)C(=S)Nc2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C19H20N4O2S2/c1-12(24)14-4-8-16(9-5-14)20-18(26)22-23(3)19(27)21-17-10-6-15(7-11-17)13(2)25/h4-11H,1-3H3,(H,21,27)(H2,20,22,26)
InChIKeyIKVHKPJNYTTZCI-UHFFFAOYSA-N
XLogP3.62
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-acetylphenyl)-1,1-diethylthiourea
CID 19652941
3-(4-acetylphenyl)-1,1-dipentylthiourea
CID 19653315
N-(4-acetylphenyl)ethanethioamide;propane
CID 143275437
1-(4-acetylphenyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea
CID 18230092
2-[(4-acetylphenyl)carbamoyl-methylamino]-N,N-dimethylacetamide
CID 60724134
N-(4-acetylphenyl)acetamide;fluoromethane
CID 160517938
1-(4-acetylphenyl)-3-(2-methylbutan-2-yl)thiourea
CID 17279719
3-(4-acetylphenyl)-1-(2,2-difluoroethyl)-1-methylurea
CID 115612021
3-(4-acetylphenyl)-1-methyl-1-pentylurea
CID 61347403
N-(4-acetylphenyl)-2-(diethylamino)-2-sulfanylideneacetamide
CID 3329908
1-[4-[4-(dimethylamino)anilino]phenyl]ethanone
CID 82536662
3-(4-acetylphenyl)-1-methyl-1-(2-methylsulfonylethyl)urea
CID 78924912

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylphenyl)-1-[(4-acetylphenyl)carbamothioylamino]-1-methylthiourea?
The IUPAC name of 3-(4-acetylphenyl)-1-[(4-acetylphenyl)carbamothioylamino]-1-methylthiourea (CID 2370210) is 3-(4-acetylphenyl)-1-[(4-acetylphenyl)carbamothioylamino]-1-methylthiourea.
What is the SMILES notation for 3-(4-acetylphenyl)-1-[(4-acetylphenyl)carbamothioylamino]-1-methylthiourea?
The canonical SMILES for 3-(4-acetylphenyl)-1-[(4-acetylphenyl)carbamothioylamino]-1-methylthiourea is CC(=O)c1ccc(NC(=S)NN(C)C(=S)Nc2ccc(C(C)=O)cc2)cc1.
What is the InChIKey of 3-(4-acetylphenyl)-1-[(4-acetylphenyl)carbamothioylamino]-1-methylthiourea?
The InChIKey is IKVHKPJNYTTZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S2/c1-12(24)14-4-8-16(9-5-14)20-18(26)22-23(3)19(27)21-17-10-6-15(7-11-17)13(2)25/h4-11H,1-3H3,(H,21,27)(H2,20,22,26).
What are the key properties of 3-(4-acetylphenyl)-1-[(4-acetylphenyl)carbamothioylamino]-1-methylthiourea?
3-(4-acetylphenyl)-1-[(4-acetylphenyl)carbamothioylamino]-1-methylthiourea has a molecular weight of 400.53 g/mol, XLogP of 3.62, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylphenyl)-1-[(4-acetylphenyl)carbamothioylamino]-1-methylthiourea is sourced from PubChem (CID 2370210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).