1-(2-chlorophenyl)-3-(2-phenothiazin-10-ylethyl)thiourea

C21H18ClN3S2 — CID 11742396

IUPAC1-(2-chlorophenyl)-3-(2-phenothiazin-10-ylethyl)thiourea
SMILESS=C(NCCN1c2ccccc2Sc2ccccc21)Nc1ccccc1Cl
InChIInChI=1S/C21H18ClN3S2/c22-15-7-1-2-8-16(15)24-21(26)23-13-14-25-17-9-3-5-11-19(17)27-20-12-6-4-10-18(20)25/h1-12H,13-14H2,(H2,23,24,26)
InChIKeyWFVLSMRSXQJHBM-UHFFFAOYSA-N
MW411.98 g/mol
LogP5.93
Rot. Bonds4

About 1-(2-chlorophenyl)-3-(2-phenothiazin-10-ylethyl)thiourea

1-(2-chlorophenyl)-3-(2-phenothiazin-10-ylethyl)thiourea (PubChem CID 11742396) has the molecular formula C21H18ClN3S2 and a molecular weight of 411.98 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-(2-phenothiazin-10-ylethyl)thiourea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-(2-phenothiazin-10-ylethyl)thiourea
PubChem CID11742396
Molecular FormulaC21H18ClN3S2
Molecular Weight411.98 g/mol
Exact Mass411.06
IUPAC Name1-(2-chlorophenyl)-3-(2-phenothiazin-10-ylethyl)thiourea
SMILESS=C(NCCN1c2ccccc2Sc2ccccc21)Nc1ccccc1Cl
InChIInChI=1S/C21H18ClN3S2/c22-15-7-1-2-8-16(15)24-21(26)23-13-14-25-17-9-3-5-11-19(17)27-20-12-6-4-10-18(20)25/h1-12H,13-14H2,(H2,23,24,26)
InChIKeyWFVLSMRSXQJHBM-UHFFFAOYSA-N
XLogP5.93
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.98
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-(2-phenothiazin-10-ylethyl)thiourea?
The IUPAC name of 1-(2-chlorophenyl)-3-(2-phenothiazin-10-ylethyl)thiourea (CID 11742396) is 1-(2-chlorophenyl)-3-(2-phenothiazin-10-ylethyl)thiourea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-(2-phenothiazin-10-ylethyl)thiourea?
The canonical SMILES for 1-(2-chlorophenyl)-3-(2-phenothiazin-10-ylethyl)thiourea is S=C(NCCN1c2ccccc2Sc2ccccc21)Nc1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-3-(2-phenothiazin-10-ylethyl)thiourea?
The InChIKey is WFVLSMRSXQJHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3S2/c22-15-7-1-2-8-16(15)24-21(26)23-13-14-25-17-9-3-5-11-19(17)27-20-12-6-4-10-18(20)25/h1-12H,13-14H2,(H2,23,24,26).
What are the key properties of 1-(2-chlorophenyl)-3-(2-phenothiazin-10-ylethyl)thiourea?
1-(2-chlorophenyl)-3-(2-phenothiazin-10-ylethyl)thiourea has a molecular weight of 411.98 g/mol, XLogP of 5.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-(2-phenothiazin-10-ylethyl)thiourea is sourced from PubChem (CID 11742396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).