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

C19H19ClN4S2 — CID 2795904

IUPAC4-(6-chloro-1,3-benzothiazol-2-yl)-N-phenyl-1,4-diazepane-1-carbothioamide
SMILESS=C(Nc1ccccc1)N1CCCN(c2nc3ccc(Cl)cc3s2)CC1
InChIInChI=1S/C19H19ClN4S2/c20-14-7-8-16-17(13-14)26-19(22-16)24-10-4-9-23(11-12-24)18(25)21-15-5-2-1-3-6-15/h1-3,5-8,13H,4,9-12H2,(H,21,25)
InChIKeyRNCOTBUYGIKVBM-UHFFFAOYSA-N
MW402.98 g/mol
LogP4.86
Rot. Bonds2

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

4-(6-chloro-1,3-benzothiazol-2-yl)-N-phenyl-1,4-diazepane-1-carbothioamide (PubChem CID 2795904) has the molecular formula C19H19ClN4S2 and a molecular weight of 402.98 g/mol. Its IUPAC name is 4-(6-chloro-1,3-benzothiazol-2-yl)-N-phenyl-1,4-diazepane-1-carbothioamide.

Molecular Properties

Compound Name4-(6-chloro-1,3-benzothiazol-2-yl)-N-phenyl-1,4-diazepane-1-carbothioamide
PubChem CID2795904
Molecular FormulaC19H19ClN4S2
Molecular Weight402.98 g/mol
Exact Mass402.07
IUPAC Name4-(6-chloro-1,3-benzothiazol-2-yl)-N-phenyl-1,4-diazepane-1-carbothioamide
SMILESS=C(Nc1ccccc1)N1CCCN(c2nc3ccc(Cl)cc3s2)CC1
InChIInChI=1S/C19H19ClN4S2/c20-14-7-8-16-17(13-14)26-19(22-16)24-10-4-9-23(11-12-24)18(25)21-15-5-2-1-3-6-15/h1-3,5-8,13H,4,9-12H2,(H,21,25)
InChIKeyRNCOTBUYGIKVBM-UHFFFAOYSA-N
XLogP4.86
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.98
LogP ≤ 54.86
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-phenyl-1,4-diazepane-1-carbothioamide?
The IUPAC name of 4-(6-chloro-1,3-benzothiazol-2-yl)-N-phenyl-1,4-diazepane-1-carbothioamide (CID 2795904) is 4-(6-chloro-1,3-benzothiazol-2-yl)-N-phenyl-1,4-diazepane-1-carbothioamide.
What is the SMILES notation for 4-(6-chloro-1,3-benzothiazol-2-yl)-N-phenyl-1,4-diazepane-1-carbothioamide?
The canonical SMILES for 4-(6-chloro-1,3-benzothiazol-2-yl)-N-phenyl-1,4-diazepane-1-carbothioamide is S=C(Nc1ccccc1)N1CCCN(c2nc3ccc(Cl)cc3s2)CC1.
What is the InChIKey of 4-(6-chloro-1,3-benzothiazol-2-yl)-N-phenyl-1,4-diazepane-1-carbothioamide?
The InChIKey is RNCOTBUYGIKVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4S2/c20-14-7-8-16-17(13-14)26-19(22-16)24-10-4-9-23(11-12-24)18(25)21-15-5-2-1-3-6-15/h1-3,5-8,13H,4,9-12H2,(H,21,25).
What are the key properties of 4-(6-chloro-1,3-benzothiazol-2-yl)-N-phenyl-1,4-diazepane-1-carbothioamide?
4-(6-chloro-1,3-benzothiazol-2-yl)-N-phenyl-1,4-diazepane-1-carbothioamide has a molecular weight of 402.98 g/mol, XLogP of 4.86, 2 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-phenyl-1,4-diazepane-1-carbothioamide is sourced from PubChem (CID 2795904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).