4-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-methylpropyl)-1,4-diazepane-1-carbothioamide

C17H23ClN4S2 — CID 44533596

IUPAC4-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-methylpropyl)-1,4-diazepane-1-carbothioamide
SMILESCC(C)CNC(=S)N1CCCN(c2nc3ccc(Cl)cc3s2)CC1
InChIInChI=1S/C17H23ClN4S2/c1-12(2)11-19-16(23)21-6-3-7-22(9-8-21)17-20-14-5-4-13(18)10-15(14)24-17/h4-5,10,12H,3,6-9,11H2,1-2H3,(H,19,23)
InChIKeyAZJNHJIHQZKRDC-UHFFFAOYSA-N
MW382.99 g/mol
LogP3.99
Rot. Bonds3

About 4-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-methylpropyl)-1,4-diazepane-1-carbothioamide

4-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-methylpropyl)-1,4-diazepane-1-carbothioamide (PubChem CID 44533596) has the molecular formula C17H23ClN4S2 and a molecular weight of 382.99 g/mol. Its IUPAC name is 4-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-methylpropyl)-1,4-diazepane-1-carbothioamide.

Molecular Properties

Compound Name4-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-methylpropyl)-1,4-diazepane-1-carbothioamide
PubChem CID44533596
Molecular FormulaC17H23ClN4S2
Molecular Weight382.99 g/mol
Exact Mass382.11
IUPAC Name4-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-methylpropyl)-1,4-diazepane-1-carbothioamide
SMILESCC(C)CNC(=S)N1CCCN(c2nc3ccc(Cl)cc3s2)CC1
InChIInChI=1S/C17H23ClN4S2/c1-12(2)11-19-16(23)21-6-3-7-22(9-8-21)17-20-14-5-4-13(18)10-15(14)24-17/h4-5,10,12H,3,6-9,11H2,1-2H3,(H,19,23)
InChIKeyAZJNHJIHQZKRDC-UHFFFAOYSA-N
XLogP3.99
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.99
LogP ≤ 53.99
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 4-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-methylpropyl)-1,4-diazepane-1-carbothioamide?
The IUPAC name of 4-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-methylpropyl)-1,4-diazepane-1-carbothioamide (CID 44533596) is 4-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-methylpropyl)-1,4-diazepane-1-carbothioamide.
What is the SMILES notation for 4-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-methylpropyl)-1,4-diazepane-1-carbothioamide?
The canonical SMILES for 4-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-methylpropyl)-1,4-diazepane-1-carbothioamide is CC(C)CNC(=S)N1CCCN(c2nc3ccc(Cl)cc3s2)CC1.
What is the InChIKey of 4-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-methylpropyl)-1,4-diazepane-1-carbothioamide?
The InChIKey is AZJNHJIHQZKRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN4S2/c1-12(2)11-19-16(23)21-6-3-7-22(9-8-21)17-20-14-5-4-13(18)10-15(14)24-17/h4-5,10,12H,3,6-9,11H2,1-2H3,(H,19,23).
What are the key properties of 4-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-methylpropyl)-1,4-diazepane-1-carbothioamide?
4-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-methylpropyl)-1,4-diazepane-1-carbothioamide has a molecular weight of 382.99 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-methylpropyl)-1,4-diazepane-1-carbothioamide is sourced from PubChem (CID 44533596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).