1-[3-(3-methoxyphenothiazin-10-yl)propyl]-3-phenylthiourea

C23H23N3OS2 — CID 71331106

IUPAC1-[3-(3-methoxyphenothiazin-10-yl)propyl]-3-phenylthiourea
SMILESCOc1ccc2c(c1)Sc1ccccc1N2CCCNC(=S)Nc1ccccc1
InChIInChI=1S/C23H23N3OS2/c1-27-18-12-13-20-22(16-18)29-21-11-6-5-10-19(21)26(20)15-7-14-24-23(28)25-17-8-3-2-4-9-17/h2-6,8-13,16H,7,14-15H2,1H3,(H2,24,25,28)
InChIKeyOOEUUGLVPKYULT-UHFFFAOYSA-N
MW421.59 g/mol
LogP5.67
Rot. Bonds6

About 1-[3-(3-methoxyphenothiazin-10-yl)propyl]-3-phenylthiourea

1-[3-(3-methoxyphenothiazin-10-yl)propyl]-3-phenylthiourea (PubChem CID 71331106) has the molecular formula C23H23N3OS2 and a molecular weight of 421.59 g/mol. Its IUPAC name is 1-[3-(3-methoxyphenothiazin-10-yl)propyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[3-(3-methoxyphenothiazin-10-yl)propyl]-3-phenylthiourea
PubChem CID71331106
Molecular FormulaC23H23N3OS2
Molecular Weight421.59 g/mol
Exact Mass421.13
IUPAC Name1-[3-(3-methoxyphenothiazin-10-yl)propyl]-3-phenylthiourea
SMILESCOc1ccc2c(c1)Sc1ccccc1N2CCCNC(=S)Nc1ccccc1
InChIInChI=1S/C23H23N3OS2/c1-27-18-12-13-20-22(16-18)29-21-11-6-5-10-19(21)26(20)15-7-14-24-23(28)25-17-8-3-2-4-9-17/h2-6,8-13,16H,7,14-15H2,1H3,(H2,24,25,28)
InChIKeyOOEUUGLVPKYULT-UHFFFAOYSA-N
XLogP5.67
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.59
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-3-phenothiazin-10-ylpropan-1-amine;hydrochloride
CID 155804735
1-(2-chlorophenyl)-3-(2-phenothiazin-10-ylethyl)thiourea
CID 11742396
1-[3-(4-chloropyrazol-1-yl)propyl]-3-(3-methoxyphenyl)thiourea
CID 17284015
1-(3-methoxyphenyl)-3-pentylthiourea
CID 8619704
1-phenyl-3-[7-(phenylcarbamothioylamino)heptyl]thiourea
CID 3094104
1-(3-hydroxypropyl)-3-(4-methoxyphenyl)thiourea
CID 2285324
2-(4-methoxyphenyl)-4-oxo-N-(3-phenothiazin-10-ylpropyl)-1,3-thiazolidine-3-carboxamide
CID 71593944
1-(3-methoxyphenyl)-3-nonylthiourea
CID 19651092
1-[3-(2-chlorophenyl)propyl]-3-(3-methoxyphenyl)thiourea
CID 100671376
N-ethyl-3-phenothiazin-10-ylpropan-1-amine
CID 61387618
1-(3-methoxyphenyl)-3-[3-[(3R)-3-methylpiperidin-1-yl]propyl]thiourea
CID 100738954
1-dodecyl-3-(4-methoxyphenyl)thiourea
CID 19651361

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methoxyphenothiazin-10-yl)propyl]-3-phenylthiourea?
The IUPAC name of 1-[3-(3-methoxyphenothiazin-10-yl)propyl]-3-phenylthiourea (CID 71331106) is 1-[3-(3-methoxyphenothiazin-10-yl)propyl]-3-phenylthiourea.
What is the SMILES notation for 1-[3-(3-methoxyphenothiazin-10-yl)propyl]-3-phenylthiourea?
The canonical SMILES for 1-[3-(3-methoxyphenothiazin-10-yl)propyl]-3-phenylthiourea is COc1ccc2c(c1)Sc1ccccc1N2CCCNC(=S)Nc1ccccc1.
What is the InChIKey of 1-[3-(3-methoxyphenothiazin-10-yl)propyl]-3-phenylthiourea?
The InChIKey is OOEUUGLVPKYULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3OS2/c1-27-18-12-13-20-22(16-18)29-21-11-6-5-10-19(21)26(20)15-7-14-24-23(28)25-17-8-3-2-4-9-17/h2-6,8-13,16H,7,14-15H2,1H3,(H2,24,25,28).
What are the key properties of 1-[3-(3-methoxyphenothiazin-10-yl)propyl]-3-phenylthiourea?
1-[3-(3-methoxyphenothiazin-10-yl)propyl]-3-phenylthiourea has a molecular weight of 421.59 g/mol, XLogP of 5.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methoxyphenothiazin-10-yl)propyl]-3-phenylthiourea is sourced from PubChem (CID 71331106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).