1-(3-acetylphenyl)-3-(3-methylsulfanylphenyl)thiourea

C16H16N2OS2 — CID 53489029

IUPAC1-(3-acetylphenyl)-3-(3-methylsulfanylphenyl)thiourea
SMILESCSc1cccc(NC(=S)Nc2cccc(C(C)=O)c2)c1
InChIInChI=1S/C16H16N2OS2/c1-11(19)12-5-3-6-13(9-12)17-16(20)18-14-7-4-8-15(10-14)21-2/h3-10H,1-2H3,(H2,17,18,20)
InChIKeyHHTHXYXGWMWCPR-UHFFFAOYSA-N
MW316.45 g/mol
LogP4.42
Rot. Bonds4

About 1-(3-acetylphenyl)-3-(3-methylsulfanylphenyl)thiourea

1-(3-acetylphenyl)-3-(3-methylsulfanylphenyl)thiourea (PubChem CID 53489029) has the molecular formula C16H16N2OS2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 1-(3-acetylphenyl)-3-(3-methylsulfanylphenyl)thiourea.

Molecular Properties

Compound Name1-(3-acetylphenyl)-3-(3-methylsulfanylphenyl)thiourea
PubChem CID53489029
Molecular FormulaC16H16N2OS2
Molecular Weight316.45 g/mol
Exact Mass316.07
IUPAC Name1-(3-acetylphenyl)-3-(3-methylsulfanylphenyl)thiourea
SMILESCSc1cccc(NC(=S)Nc2cccc(C(C)=O)c2)c1
InChIInChI=1S/C16H16N2OS2/c1-11(19)12-5-3-6-13(9-12)17-16(20)18-14-7-4-8-15(10-14)21-2/h3-10H,1-2H3,(H2,17,18,20)
InChIKeyHHTHXYXGWMWCPR-UHFFFAOYSA-N
XLogP4.42
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 5-[(3-methylsulfanylphenyl)carbamothioylamino]benzene-1,3-dicarboxylate
CID 53489039
1-(3,5-difluorophenyl)-3-(3-methylsulfanylphenyl)thiourea
CID 53488867
1-(3,4-dichlorophenyl)-3-(3-methylsulfanylphenyl)thiourea
CID 2439903
1-[4-(dimethylamino)phenyl]-3-(3-methylsulfanylphenyl)thiourea
CID 53489024
3-(carbamoylamino)-N-(3-methylsulfanylphenyl)benzamide
CID 9068240
1-(4-fluoro-3-methylphenyl)-3-(3-methylsulfanylphenyl)thiourea
CID 53488597
3-acetyl-N-(3-methylsulfanylphenyl)benzenesulfonamide
CID 2486497
N-(3-acetylphenyl)-2-chloro-5-methylsulfanylbenzamide
CID 34829216
(3-methylsulfanylphenyl)carbamothioic S-acid
CID 154169667
1-(3-acetylphenyl)-3-[3,5-bis(trifluoromethyl)phenyl]thiourea
CID 19649247
4-methylsulfanyl-N-(3-methylsulfanylphenyl)benzamide
CID 9403388
1-(3-acetylphenyl)-3-propylthiourea
CID 8626664

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylphenyl)-3-(3-methylsulfanylphenyl)thiourea?
The IUPAC name of 1-(3-acetylphenyl)-3-(3-methylsulfanylphenyl)thiourea (CID 53489029) is 1-(3-acetylphenyl)-3-(3-methylsulfanylphenyl)thiourea.
What is the SMILES notation for 1-(3-acetylphenyl)-3-(3-methylsulfanylphenyl)thiourea?
The canonical SMILES for 1-(3-acetylphenyl)-3-(3-methylsulfanylphenyl)thiourea is CSc1cccc(NC(=S)Nc2cccc(C(C)=O)c2)c1.
What is the InChIKey of 1-(3-acetylphenyl)-3-(3-methylsulfanylphenyl)thiourea?
The InChIKey is HHTHXYXGWMWCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2OS2/c1-11(19)12-5-3-6-13(9-12)17-16(20)18-14-7-4-8-15(10-14)21-2/h3-10H,1-2H3,(H2,17,18,20).
What are the key properties of 1-(3-acetylphenyl)-3-(3-methylsulfanylphenyl)thiourea?
1-(3-acetylphenyl)-3-(3-methylsulfanylphenyl)thiourea has a molecular weight of 316.45 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylphenyl)-3-(3-methylsulfanylphenyl)thiourea is sourced from PubChem (CID 53489029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).