10-[1-(2,5-dihydropyrrol-1-yl)propan-2-yl]phenothiazine-2-carbothioamide

C20H21N3S2 — CID 54050440

IUPAC10-[1-(2,5-dihydropyrrol-1-yl)propan-2-yl]phenothiazine-2-carbothioamide
SMILESCC(CN1CC=CC1)N1c2ccccc2Sc2ccc(C(N)=S)cc21
InChIInChI=1S/C20H21N3S2/c1-14(13-22-10-4-5-11-22)23-16-6-2-3-7-18(16)25-19-9-8-15(20(21)24)12-17(19)23/h2-9,12,14H,10-11,13H2,1H3,(H2,21,24)
InChIKeyLSNANTDBGWGJQN-UHFFFAOYSA-N
MW367.54 g/mol
LogP4.18
Rot. Bonds4

About 10-[1-(2,5-dihydropyrrol-1-yl)propan-2-yl]phenothiazine-2-carbothioamide

10-[1-(2,5-dihydropyrrol-1-yl)propan-2-yl]phenothiazine-2-carbothioamide (PubChem CID 54050440) has the molecular formula C20H21N3S2 and a molecular weight of 367.54 g/mol. Its IUPAC name is 10-[1-(2,5-dihydropyrrol-1-yl)propan-2-yl]phenothiazine-2-carbothioamide.

Molecular Properties

Compound Name10-[1-(2,5-dihydropyrrol-1-yl)propan-2-yl]phenothiazine-2-carbothioamide
PubChem CID54050440
Molecular FormulaC20H21N3S2
Molecular Weight367.54 g/mol
Exact Mass367.12
IUPAC Name10-[1-(2,5-dihydropyrrol-1-yl)propan-2-yl]phenothiazine-2-carbothioamide
SMILESCC(CN1CC=CC1)N1c2ccccc2Sc2ccc(C(N)=S)cc21
InChIInChI=1S/C20H21N3S2/c1-14(13-22-10-4-5-11-22)23-16-6-2-3-7-18(16)25-19-9-8-15(20(21)24)12-17(19)23/h2-9,12,14H,10-11,13H2,1H3,(H2,21,24)
InChIKeyLSNANTDBGWGJQN-UHFFFAOYSA-N
XLogP4.18
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.54
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-[1-(2,5-dihydropyrrol-1-yl)propan-2-yl]phenothiazine-2-carbothioamide?
The IUPAC name of 10-[1-(2,5-dihydropyrrol-1-yl)propan-2-yl]phenothiazine-2-carbothioamide (CID 54050440) is 10-[1-(2,5-dihydropyrrol-1-yl)propan-2-yl]phenothiazine-2-carbothioamide.
What is the SMILES notation for 10-[1-(2,5-dihydropyrrol-1-yl)propan-2-yl]phenothiazine-2-carbothioamide?
The canonical SMILES for 10-[1-(2,5-dihydropyrrol-1-yl)propan-2-yl]phenothiazine-2-carbothioamide is CC(CN1CC=CC1)N1c2ccccc2Sc2ccc(C(N)=S)cc21.
What is the InChIKey of 10-[1-(2,5-dihydropyrrol-1-yl)propan-2-yl]phenothiazine-2-carbothioamide?
The InChIKey is LSNANTDBGWGJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3S2/c1-14(13-22-10-4-5-11-22)23-16-6-2-3-7-18(16)25-19-9-8-15(20(21)24)12-17(19)23/h2-9,12,14H,10-11,13H2,1H3,(H2,21,24).
What are the key properties of 10-[1-(2,5-dihydropyrrol-1-yl)propan-2-yl]phenothiazine-2-carbothioamide?
10-[1-(2,5-dihydropyrrol-1-yl)propan-2-yl]phenothiazine-2-carbothioamide has a molecular weight of 367.54 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[1-(2,5-dihydropyrrol-1-yl)propan-2-yl]phenothiazine-2-carbothioamide is sourced from PubChem (CID 54050440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).