1-acridin-3-yl-3-[4-(dimethylamino)phenyl]thiourea

C22H20N4S — CID 126197076

IUPAC1-acridin-3-yl-3-[4-(dimethylamino)phenyl]thiourea
SMILESCN(C)c1ccc(NC(=S)Nc2ccc3cc4ccccc4nc3c2)cc1
InChIInChI=1S/C22H20N4S/c1-26(2)19-11-9-17(10-12-19)23-22(27)24-18-8-7-16-13-15-5-3-4-6-20(15)25-21(16)14-18/h3-14H,1-2H3,(H2,23,24,27)
InChIKeyWTQMYKPGIXPPDW-UHFFFAOYSA-N
MW372.50 g/mol
LogP5.26
Rot. Bonds3

About 1-acridin-3-yl-3-[4-(dimethylamino)phenyl]thiourea

1-acridin-3-yl-3-[4-(dimethylamino)phenyl]thiourea (PubChem CID 126197076) has the molecular formula C22H20N4S and a molecular weight of 372.50 g/mol. Its IUPAC name is 1-acridin-3-yl-3-[4-(dimethylamino)phenyl]thiourea.

Molecular Properties

Compound Name1-acridin-3-yl-3-[4-(dimethylamino)phenyl]thiourea
PubChem CID126197076
Molecular FormulaC22H20N4S
Molecular Weight372.50 g/mol
Exact Mass372.14
IUPAC Name1-acridin-3-yl-3-[4-(dimethylamino)phenyl]thiourea
SMILESCN(C)c1ccc(NC(=S)Nc2ccc3cc4ccccc4nc3c2)cc1
InChIInChI=1S/C22H20N4S/c1-26(2)19-11-9-17(10-12-19)23-22(27)24-18-8-7-16-13-15-5-3-4-6-20(15)25-21(16)14-18/h3-14H,1-2H3,(H2,23,24,27)
InChIKeyWTQMYKPGIXPPDW-UHFFFAOYSA-N
XLogP5.26
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.50
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-acridin-3-yl-3-propan-2-ylthiourea
CID 126195669
3-acridin-3-yl-1-methyl-1-phenylthiourea
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CID 126196525
N,N-dimethylacridin-3-amine
CID 15294363
3-N,3-N,6-N-trimethylacridine-3,6-diamine
CID 59205810
1-[4-(dimethylamino)phenyl]-3-(3-methoxyphenyl)thiourea
CID 976494
1-[4-(dimethylamino)phenyl]-3-(3-methylsulfanylphenyl)thiourea
CID 53489024
1,1-dimethyl-3-phenazin-2-ylthiourea
CID 3959074
1-[4-(dimethylamino)phenyl]-3-(1,10-phenanthrolin-5-yl)thiourea
CID 3328210
1-pentyl-3-[6-(pentylcarbamothioylamino)acridin-3-yl]thiourea;hydrochloride
CID 127046514
acridine
CID 21226281
4-N,4-N-dimethyl-1-N-naphthalen-2-ylbenzene-1,4-diamine
CID 82536280

Frequently Asked Questions

What is the IUPAC name of 1-acridin-3-yl-3-[4-(dimethylamino)phenyl]thiourea?
The IUPAC name of 1-acridin-3-yl-3-[4-(dimethylamino)phenyl]thiourea (CID 126197076) is 1-acridin-3-yl-3-[4-(dimethylamino)phenyl]thiourea.
What is the SMILES notation for 1-acridin-3-yl-3-[4-(dimethylamino)phenyl]thiourea?
The canonical SMILES for 1-acridin-3-yl-3-[4-(dimethylamino)phenyl]thiourea is CN(C)c1ccc(NC(=S)Nc2ccc3cc4ccccc4nc3c2)cc1.
What is the InChIKey of 1-acridin-3-yl-3-[4-(dimethylamino)phenyl]thiourea?
The InChIKey is WTQMYKPGIXPPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4S/c1-26(2)19-11-9-17(10-12-19)23-22(27)24-18-8-7-16-13-15-5-3-4-6-20(15)25-21(16)14-18/h3-14H,1-2H3,(H2,23,24,27).
What are the key properties of 1-acridin-3-yl-3-[4-(dimethylamino)phenyl]thiourea?
1-acridin-3-yl-3-[4-(dimethylamino)phenyl]thiourea has a molecular weight of 372.50 g/mol, XLogP of 5.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acridin-3-yl-3-[4-(dimethylamino)phenyl]thiourea is sourced from PubChem (CID 126197076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).