3-acridin-3-yl-1-methyl-1-phenylthiourea

C21H17N3S — CID 3660243

IUPAC3-acridin-3-yl-1-methyl-1-phenylthiourea
SMILESCN(C(=S)Nc1ccc2cc3ccccc3nc2c1)c1ccccc1
InChIInChI=1S/C21H17N3S/c1-24(18-8-3-2-4-9-18)21(25)22-17-12-11-16-13-15-7-5-6-10-19(15)23-20(16)14-17/h2-14H,1H3,(H,22,25)
InChIKeyPEMUZWYRLGXSMF-UHFFFAOYSA-N
MW343.46 g/mol
LogP5.22
Rot. Bonds2

About 3-acridin-3-yl-1-methyl-1-phenylthiourea

3-acridin-3-yl-1-methyl-1-phenylthiourea (PubChem CID 3660243) has the molecular formula C21H17N3S and a molecular weight of 343.46 g/mol. Its IUPAC name is 3-acridin-3-yl-1-methyl-1-phenylthiourea.

Molecular Properties

Compound Name3-acridin-3-yl-1-methyl-1-phenylthiourea
PubChem CID3660243
Molecular FormulaC21H17N3S
Molecular Weight343.46 g/mol
Exact Mass343.11
IUPAC Name3-acridin-3-yl-1-methyl-1-phenylthiourea
SMILESCN(C(=S)Nc1ccc2cc3ccccc3nc2c1)c1ccccc1
InChIInChI=1S/C21H17N3S/c1-24(18-8-3-2-4-9-18)21(25)22-17-12-11-16-13-15-7-5-6-10-19(15)23-20(16)14-17/h2-14H,1H3,(H,22,25)
InChIKeyPEMUZWYRLGXSMF-UHFFFAOYSA-N
XLogP5.22
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.46
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-acridin-3-yl-1-methyl-1-phenylthiourea?
The IUPAC name of 3-acridin-3-yl-1-methyl-1-phenylthiourea (CID 3660243) is 3-acridin-3-yl-1-methyl-1-phenylthiourea.
What is the SMILES notation for 3-acridin-3-yl-1-methyl-1-phenylthiourea?
The canonical SMILES for 3-acridin-3-yl-1-methyl-1-phenylthiourea is CN(C(=S)Nc1ccc2cc3ccccc3nc2c1)c1ccccc1.
What is the InChIKey of 3-acridin-3-yl-1-methyl-1-phenylthiourea?
The InChIKey is PEMUZWYRLGXSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3S/c1-24(18-8-3-2-4-9-18)21(25)22-17-12-11-16-13-15-7-5-6-10-19(15)23-20(16)14-17/h2-14H,1H3,(H,22,25).
What are the key properties of 3-acridin-3-yl-1-methyl-1-phenylthiourea?
3-acridin-3-yl-1-methyl-1-phenylthiourea has a molecular weight of 343.46 g/mol, XLogP of 5.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acridin-3-yl-1-methyl-1-phenylthiourea is sourced from PubChem (CID 3660243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).