N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylcarbamothioyl)benzamide

C19H15N3OS2 — CID 2324546

IUPACN-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylcarbamothioyl)benzamide
SMILESO=C(NC(=S)Nc1nc2c(s1)CCc1ccccc1-2)c1ccccc1
InChIInChI=1S/C19H15N3OS2/c23-17(13-7-2-1-3-8-13)21-18(24)22-19-20-16-14-9-5-4-6-12(14)10-11-15(16)25-19/h1-9H,10-11H2,(H2,20,21,22,23,24)
InChIKeyAXDPTHVYKJWFKV-UHFFFAOYSA-N
MW365.48 g/mol
LogP4.04
Rot. Bonds2

About N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylcarbamothioyl)benzamide

N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylcarbamothioyl)benzamide (PubChem CID 2324546) has the molecular formula C19H15N3OS2 and a molecular weight of 365.48 g/mol. Its IUPAC name is N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylcarbamothioyl)benzamide.

Molecular Properties

Compound NameN-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylcarbamothioyl)benzamide
PubChem CID2324546
Molecular FormulaC19H15N3OS2
Molecular Weight365.48 g/mol
Exact Mass365.07
IUPAC NameN-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylcarbamothioyl)benzamide
SMILESO=C(NC(=S)Nc1nc2c(s1)CCc1ccccc1-2)c1ccccc1
InChIInChI=1S/C19H15N3OS2/c23-17(13-7-2-1-3-8-13)21-18(24)22-19-20-16-14-9-5-4-6-12(14)10-11-15(16)25-19/h1-9H,10-11H2,(H2,20,21,22,23,24)
InChIKeyAXDPTHVYKJWFKV-UHFFFAOYSA-N
XLogP4.04
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)benzamide
CID 981611
N-Benzothiazol-2-yl-benzamide
CID 689669
2,6-Difluoro-N-(5-methyl-4-phenyl-thiazol-2-yl)-benzamide
CID 778001
N-(1,3-Benzothiazol-2-YL)-1-naphthamide
CID 708647
N-[5-(2,4-difluorobenzoyl)-4-phenyl-1,3-thiazol-2-yl]benzamide
CID 162665401
3-Chloro-N-(4,5-dihydronaphtho(1,2-d)thiazol-2-yl)propanamide
CID 3173038
N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)benzamide
CID 4093356
4-benzoyl-N-((4,5,6,7-tetrahydrobenzo[d]thiazol-2-yl)carbamothioyl)benzamide
CID 4177688
N-(1,3-benzothiazol-2-yl)-4-phenylbenzamide
CID 790332
3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 4415864
N-(5-(4-Methylbenzoyl)-4-phenylthiazol-2-yl)benzamide
CID 46228971
(2S)-2-amino-N-{5-thia-3-azatricyclo[7.4.0.0^{2,6}]trideca-1(13),2(6),3,9,11-pentaen-4-yl}propanamide
CID 23646360

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylcarbamothioyl)benzamide?
The IUPAC name of N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylcarbamothioyl)benzamide (CID 2324546) is N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylcarbamothioyl)benzamide.
What is the SMILES notation for N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylcarbamothioyl)benzamide?
The canonical SMILES for N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylcarbamothioyl)benzamide is O=C(NC(=S)Nc1nc2c(s1)CCc1ccccc1-2)c1ccccc1.
What is the InChIKey of N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylcarbamothioyl)benzamide?
The InChIKey is AXDPTHVYKJWFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3OS2/c23-17(13-7-2-1-3-8-13)21-18(24)22-19-20-16-14-9-5-4-6-12(14)10-11-15(16)25-19/h1-9H,10-11H2,(H2,20,21,22,23,24).
What are the key properties of N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylcarbamothioyl)benzamide?
N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylcarbamothioyl)benzamide has a molecular weight of 365.48 g/mol, XLogP of 4.04, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylcarbamothioyl)benzamide is sourced from PubChem (CID 2324546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).