7-chloro-10-[(2R)-1-(diethylamino)propan-2-yl]phenothiazine-2-carbothioamide

C20H24ClN3S2 — CID 88511496

IUPAC7-chloro-10-[(2R)-1-(diethylamino)propan-2-yl]phenothiazine-2-carbothioamide
SMILESCCN(CC)C[C@@H](C)N1c2ccc(Cl)cc2Sc2ccc(C(N)=S)cc21
InChIInChI=1S/C20H24ClN3S2/c1-4-23(5-2)12-13(3)24-16-8-7-15(21)11-19(16)26-18-9-6-14(20(22)25)10-17(18)24/h6-11,13H,4-5,12H2,1-3H3,(H2,22,25)/t13-/m1/s1
InChIKeyYYTNELAFENGPBP-CYBMUJFWSA-N
MW406.02 g/mol
LogP5.31
Rot. Bonds6

About 7-chloro-10-[(2R)-1-(diethylamino)propan-2-yl]phenothiazine-2-carbothioamide

7-chloro-10-[(2R)-1-(diethylamino)propan-2-yl]phenothiazine-2-carbothioamide (PubChem CID 88511496) has the molecular formula C20H24ClN3S2 and a molecular weight of 406.02 g/mol. Its IUPAC name is 7-chloro-10-[(2R)-1-(diethylamino)propan-2-yl]phenothiazine-2-carbothioamide.

Molecular Properties

Compound Name7-chloro-10-[(2R)-1-(diethylamino)propan-2-yl]phenothiazine-2-carbothioamide
PubChem CID88511496
Molecular FormulaC20H24ClN3S2
Molecular Weight406.02 g/mol
Exact Mass405.11
IUPAC Name7-chloro-10-[(2R)-1-(diethylamino)propan-2-yl]phenothiazine-2-carbothioamide
SMILESCCN(CC)C[C@@H](C)N1c2ccc(Cl)cc2Sc2ccc(C(N)=S)cc21
InChIInChI=1S/C20H24ClN3S2/c1-4-23(5-2)12-13(3)24-16-8-7-15(21)11-19(16)26-18-9-6-14(20(22)25)10-17(18)24/h6-11,13H,4-5,12H2,1-3H3,(H2,22,25)/t13-/m1/s1
InChIKeyYYTNELAFENGPBP-CYBMUJFWSA-N
XLogP5.31
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.02
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-10-[(2R)-1-(diethylamino)propan-2-yl]phenothiazine-2-carbothioamide?
The IUPAC name of 7-chloro-10-[(2R)-1-(diethylamino)propan-2-yl]phenothiazine-2-carbothioamide (CID 88511496) is 7-chloro-10-[(2R)-1-(diethylamino)propan-2-yl]phenothiazine-2-carbothioamide.
What is the SMILES notation for 7-chloro-10-[(2R)-1-(diethylamino)propan-2-yl]phenothiazine-2-carbothioamide?
The canonical SMILES for 7-chloro-10-[(2R)-1-(diethylamino)propan-2-yl]phenothiazine-2-carbothioamide is CCN(CC)C[C@@H](C)N1c2ccc(Cl)cc2Sc2ccc(C(N)=S)cc21.
What is the InChIKey of 7-chloro-10-[(2R)-1-(diethylamino)propan-2-yl]phenothiazine-2-carbothioamide?
The InChIKey is YYTNELAFENGPBP-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H24ClN3S2/c1-4-23(5-2)12-13(3)24-16-8-7-15(21)11-19(16)26-18-9-6-14(20(22)25)10-17(18)24/h6-11,13H,4-5,12H2,1-3H3,(H2,22,25)/t13-/m1/s1.
What are the key properties of 7-chloro-10-[(2R)-1-(diethylamino)propan-2-yl]phenothiazine-2-carbothioamide?
7-chloro-10-[(2R)-1-(diethylamino)propan-2-yl]phenothiazine-2-carbothioamide has a molecular weight of 406.02 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-10-[(2R)-1-(diethylamino)propan-2-yl]phenothiazine-2-carbothioamide is sourced from PubChem (CID 88511496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).