N-butyl-10-[(2R)-1-(diethylamino)propan-2-yl]phenothiazine-2-carbothioamide

C24H33N3S2 — CID 88511505

IUPACN-butyl-10-[(2R)-1-(diethylamino)propan-2-yl]phenothiazine-2-carbothioamide
SMILESCCCCNC(=S)c1ccc2c(c1)N([C@H](C)CN(CC)CC)c1ccccc1S2
InChIInChI=1S/C24H33N3S2/c1-5-8-15-25-24(28)19-13-14-23-21(16-19)27(18(4)17-26(6-2)7-3)20-11-9-10-12-22(20)29-23/h9-14,16,18H,5-8,15,17H2,1-4H3,(H,25,28)/t18-/m1/s1
InChIKeyBOKZEUXBNPAJSN-GOSISDBHSA-N
MW427.68 g/mol
LogP6.08
Rot. Bonds9

About N-butyl-10-[(2R)-1-(diethylamino)propan-2-yl]phenothiazine-2-carbothioamide

N-butyl-10-[(2R)-1-(diethylamino)propan-2-yl]phenothiazine-2-carbothioamide (PubChem CID 88511505) has the molecular formula C24H33N3S2 and a molecular weight of 427.68 g/mol. Its IUPAC name is N-butyl-10-[(2R)-1-(diethylamino)propan-2-yl]phenothiazine-2-carbothioamide.

Molecular Properties

Compound NameN-butyl-10-[(2R)-1-(diethylamino)propan-2-yl]phenothiazine-2-carbothioamide
PubChem CID88511505
Molecular FormulaC24H33N3S2
Molecular Weight427.68 g/mol
Exact Mass427.21
IUPAC NameN-butyl-10-[(2R)-1-(diethylamino)propan-2-yl]phenothiazine-2-carbothioamide
SMILESCCCCNC(=S)c1ccc2c(c1)N([C@H](C)CN(CC)CC)c1ccccc1S2
InChIInChI=1S/C24H33N3S2/c1-5-8-15-25-24(28)19-13-14-23-21(16-19)27(18(4)17-26(6-2)7-3)20-11-9-10-12-22(20)29-23/h9-14,16,18H,5-8,15,17H2,1-4H3,(H,25,28)/t18-/m1/s1
InChIKeyBOKZEUXBNPAJSN-GOSISDBHSA-N
XLogP6.08
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.68
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-10-[(2R)-1-(diethylamino)propan-2-yl]phenothiazine-2-carbothioamide?
The IUPAC name of N-butyl-10-[(2R)-1-(diethylamino)propan-2-yl]phenothiazine-2-carbothioamide (CID 88511505) is N-butyl-10-[(2R)-1-(diethylamino)propan-2-yl]phenothiazine-2-carbothioamide.
What is the SMILES notation for N-butyl-10-[(2R)-1-(diethylamino)propan-2-yl]phenothiazine-2-carbothioamide?
The canonical SMILES for N-butyl-10-[(2R)-1-(diethylamino)propan-2-yl]phenothiazine-2-carbothioamide is CCCCNC(=S)c1ccc2c(c1)N([C@H](C)CN(CC)CC)c1ccccc1S2.
What is the InChIKey of N-butyl-10-[(2R)-1-(diethylamino)propan-2-yl]phenothiazine-2-carbothioamide?
The InChIKey is BOKZEUXBNPAJSN-GOSISDBHSA-N. The full InChI is InChI=1S/C24H33N3S2/c1-5-8-15-25-24(28)19-13-14-23-21(16-19)27(18(4)17-26(6-2)7-3)20-11-9-10-12-22(20)29-23/h9-14,16,18H,5-8,15,17H2,1-4H3,(H,25,28)/t18-/m1/s1.
What are the key properties of N-butyl-10-[(2R)-1-(diethylamino)propan-2-yl]phenothiazine-2-carbothioamide?
N-butyl-10-[(2R)-1-(diethylamino)propan-2-yl]phenothiazine-2-carbothioamide has a molecular weight of 427.68 g/mol, XLogP of 6.08, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-10-[(2R)-1-(diethylamino)propan-2-yl]phenothiazine-2-carbothioamide is sourced from PubChem (CID 88511505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).