1-(2-chloroethyl)-3-[4-(2-chlorophenothiazin-10-yl)butyl]urea

C19H21Cl2N3OS — CID 57394228

IUPAC1-(2-chloroethyl)-3-[4-(2-chlorophenothiazin-10-yl)butyl]urea
SMILESO=C(NCCCl)NCCCCN1c2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C19H21Cl2N3OS/c20-9-11-23-19(25)22-10-3-4-12-24-15-5-1-2-6-17(15)26-18-8-7-14(21)13-16(18)24/h1-2,5-8,13H,3-4,9-12H2,(H2,22,23,25)
InChIKeyZJUKHSUBRARKRH-UHFFFAOYSA-N
MW410.37 g/mol
LogP5.26
Rot. Bonds7

About 1-(2-chloroethyl)-3-[4-(2-chlorophenothiazin-10-yl)butyl]urea

1-(2-chloroethyl)-3-[4-(2-chlorophenothiazin-10-yl)butyl]urea (PubChem CID 57394228) has the molecular formula C19H21Cl2N3OS and a molecular weight of 410.37 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-[4-(2-chlorophenothiazin-10-yl)butyl]urea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-[4-(2-chlorophenothiazin-10-yl)butyl]urea
PubChem CID57394228
Molecular FormulaC19H21Cl2N3OS
Molecular Weight410.37 g/mol
Exact Mass409.08
IUPAC Name1-(2-chloroethyl)-3-[4-(2-chlorophenothiazin-10-yl)butyl]urea
SMILESO=C(NCCCl)NCCCCN1c2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C19H21Cl2N3OS/c20-9-11-23-19(25)22-10-3-4-12-24-15-5-1-2-6-17(15)26-18-8-7-14(21)13-16(18)24/h1-2,5-8,13H,3-4,9-12H2,(H2,22,23,25)
InChIKeyZJUKHSUBRARKRH-UHFFFAOYSA-N
XLogP5.26
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.37
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-[4-(2-chlorophenothiazin-10-yl)butyl]urea?
The IUPAC name of 1-(2-chloroethyl)-3-[4-(2-chlorophenothiazin-10-yl)butyl]urea (CID 57394228) is 1-(2-chloroethyl)-3-[4-(2-chlorophenothiazin-10-yl)butyl]urea.
What is the SMILES notation for 1-(2-chloroethyl)-3-[4-(2-chlorophenothiazin-10-yl)butyl]urea?
The canonical SMILES for 1-(2-chloroethyl)-3-[4-(2-chlorophenothiazin-10-yl)butyl]urea is O=C(NCCCl)NCCCCN1c2ccccc2Sc2ccc(Cl)cc21.
What is the InChIKey of 1-(2-chloroethyl)-3-[4-(2-chlorophenothiazin-10-yl)butyl]urea?
The InChIKey is ZJUKHSUBRARKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N3OS/c20-9-11-23-19(25)22-10-3-4-12-24-15-5-1-2-6-17(15)26-18-8-7-14(21)13-16(18)24/h1-2,5-8,13H,3-4,9-12H2,(H2,22,23,25).
What are the key properties of 1-(2-chloroethyl)-3-[4-(2-chlorophenothiazin-10-yl)butyl]urea?
1-(2-chloroethyl)-3-[4-(2-chlorophenothiazin-10-yl)butyl]urea has a molecular weight of 410.37 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-[4-(2-chlorophenothiazin-10-yl)butyl]urea is sourced from PubChem (CID 57394228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).