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

C23H30ClN3S2 — CID 88511571

IUPAC7-chloro-10-[(2R)-1-(diethylamino)propan-2-yl]-N-propylphenothiazine-2-carbothioamide
SMILESCCCNC(=S)c1ccc2c(c1)N([C@H](C)CN(CC)CC)c1ccc(Cl)cc1S2
InChIInChI=1S/C23H30ClN3S2/c1-5-12-25-23(28)17-8-11-21-20(13-17)27(16(4)15-26(6-2)7-3)19-10-9-18(24)14-22(19)29-21/h8-11,13-14,16H,5-7,12,15H2,1-4H3,(H,25,28)/t16-/m1/s1
InChIKeyNRWRLGPUSLYLGK-MRXNPFEDSA-N
MW448.10 g/mol
LogP6.35
Rot. Bonds8

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

7-chloro-10-[(2R)-1-(diethylamino)propan-2-yl]-N-propylphenothiazine-2-carbothioamide (PubChem CID 88511571) has the molecular formula C23H30ClN3S2 and a molecular weight of 448.10 g/mol. Its IUPAC name is 7-chloro-10-[(2R)-1-(diethylamino)propan-2-yl]-N-propylphenothiazine-2-carbothioamide.

Molecular Properties

Compound Name7-chloro-10-[(2R)-1-(diethylamino)propan-2-yl]-N-propylphenothiazine-2-carbothioamide
PubChem CID88511571
Molecular FormulaC23H30ClN3S2
Molecular Weight448.10 g/mol
Exact Mass447.16
IUPAC Name7-chloro-10-[(2R)-1-(diethylamino)propan-2-yl]-N-propylphenothiazine-2-carbothioamide
SMILESCCCNC(=S)c1ccc2c(c1)N([C@H](C)CN(CC)CC)c1ccc(Cl)cc1S2
InChIInChI=1S/C23H30ClN3S2/c1-5-12-25-23(28)17-8-11-21-20(13-17)27(16(4)15-26(6-2)7-3)19-10-9-18(24)14-22(19)29-21/h8-11,13-14,16H,5-7,12,15H2,1-4H3,(H,25,28)/t16-/m1/s1
InChIKeyNRWRLGPUSLYLGK-MRXNPFEDSA-N
XLogP6.35
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.10
LogP ≤ 56.35
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]-N-propylphenothiazine-2-carbothioamide?
The IUPAC name of 7-chloro-10-[(2R)-1-(diethylamino)propan-2-yl]-N-propylphenothiazine-2-carbothioamide (CID 88511571) is 7-chloro-10-[(2R)-1-(diethylamino)propan-2-yl]-N-propylphenothiazine-2-carbothioamide.
What is the SMILES notation for 7-chloro-10-[(2R)-1-(diethylamino)propan-2-yl]-N-propylphenothiazine-2-carbothioamide?
The canonical SMILES for 7-chloro-10-[(2R)-1-(diethylamino)propan-2-yl]-N-propylphenothiazine-2-carbothioamide is CCCNC(=S)c1ccc2c(c1)N([C@H](C)CN(CC)CC)c1ccc(Cl)cc1S2.
What is the InChIKey of 7-chloro-10-[(2R)-1-(diethylamino)propan-2-yl]-N-propylphenothiazine-2-carbothioamide?
The InChIKey is NRWRLGPUSLYLGK-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H30ClN3S2/c1-5-12-25-23(28)17-8-11-21-20(13-17)27(16(4)15-26(6-2)7-3)19-10-9-18(24)14-22(19)29-21/h8-11,13-14,16H,5-7,12,15H2,1-4H3,(H,25,28)/t16-/m1/s1.
What are the key properties of 7-chloro-10-[(2R)-1-(diethylamino)propan-2-yl]-N-propylphenothiazine-2-carbothioamide?
7-chloro-10-[(2R)-1-(diethylamino)propan-2-yl]-N-propylphenothiazine-2-carbothioamide has a molecular weight of 448.10 g/mol, XLogP of 6.35, 8 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]-N-propylphenothiazine-2-carbothioamide is sourced from PubChem (CID 88511571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).