3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)benzenecarbothioamide

C16H21N3OS — CID 63151506

IUPAC3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)benzenecarbothioamide
SMILESNC(=S)c1cccc(C(=O)N2CCCN3CCCC3C2)c1
InChIInChI=1S/C16H21N3OS/c17-15(21)12-4-1-5-13(10-12)16(20)19-9-3-8-18-7-2-6-14(18)11-19/h1,4-5,10,14H,2-3,6-9,11H2,(H2,17,21)
InChIKeyGGKPBRAWGMZOSJ-UHFFFAOYSA-N
MW303.43 g/mol
LogP1.63
Rot. Bonds2

About 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)benzenecarbothioamide

3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)benzenecarbothioamide (PubChem CID 63151506) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)benzenecarbothioamide.

Molecular Properties

Compound Name3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)benzenecarbothioamide
PubChem CID63151506
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)benzenecarbothioamide
SMILESNC(=S)c1cccc(C(=O)N2CCCN3CCCC3C2)c1
InChIInChI=1S/C16H21N3OS/c17-15(21)12-4-1-5-13(10-12)16(20)19-9-3-8-18-7-2-6-14(18)11-19/h1,4-5,10,14H,2-3,6-9,11H2,(H2,17,21)
InChIKeyGGKPBRAWGMZOSJ-UHFFFAOYSA-N
XLogP1.63
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3-bromophenyl)methanone
CID 49224623
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(3-aminophenyl)methanone;dihydrochloride
CID 119881540
(3-fluorophenyl)-[(3R)-3-pyrrolidin-1-ylazepan-1-yl]methanone
CID 95333696
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)benzenecarbothioamide
CID 115559904
(3-amino-4-methylphenyl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
CID 63150370
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(2-bromo-4-pyridinyl)methanone
CID 113255655
3-(4-methylpiperidine-1-carbonyl)benzenecarbothioamide
CID 24698917
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(2-hydrazinyl-4-pyridinyl)methanone
CID 63155013
(3-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 110441496
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3-chloro-4-iodophenyl)methanone
CID 103736039
[3-(aminomethyl)phenyl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 63168351
N,N-diethyl-3-(3-pyrrolidin-1-ylpiperidine-1-carbonyl)benzenesulfonamide
CID 60559058

Frequently Asked Questions

What is the IUPAC name of 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)benzenecarbothioamide?
The IUPAC name of 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)benzenecarbothioamide (CID 63151506) is 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)benzenecarbothioamide.
What is the SMILES notation for 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)benzenecarbothioamide?
The canonical SMILES for 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)benzenecarbothioamide is NC(=S)c1cccc(C(=O)N2CCCN3CCCC3C2)c1.
What is the InChIKey of 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)benzenecarbothioamide?
The InChIKey is GGKPBRAWGMZOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c17-15(21)12-4-1-5-13(10-12)16(20)19-9-3-8-18-7-2-6-14(18)11-19/h1,4-5,10,14H,2-3,6-9,11H2,(H2,17,21).
What are the key properties of 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)benzenecarbothioamide?
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)benzenecarbothioamide has a molecular weight of 303.43 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)benzenecarbothioamide is sourced from PubChem (CID 63151506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).