7-chloro-3-[3-(diethylamino)propyl]-5-phenyl-1H-1,3,4-benzotriazepine-2-thione

C21H25ClN4S — CID 135765352

IUPAC7-chloro-3-[3-(diethylamino)propyl]-5-phenyl-1H-1,3,4-benzotriazepine-2-thione
SMILESCCN(CC)CCCN1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=S
InChIInChI=1S/C21H25ClN4S/c1-3-25(4-2)13-8-14-26-21(27)23-19-12-11-17(22)15-18(19)20(24-26)16-9-6-5-7-10-16/h5-7,9-12,15H,3-4,8,13-14H2,1-2H3,(H,23,27)
InChIKeyKHBNIUFCIKCNNX-UHFFFAOYSA-N
MW400.98 g/mol
LogP4.84
Rot. Bonds7

About 7-chloro-3-[3-(diethylamino)propyl]-5-phenyl-1H-1,3,4-benzotriazepine-2-thione

7-chloro-3-[3-(diethylamino)propyl]-5-phenyl-1H-1,3,4-benzotriazepine-2-thione (PubChem CID 135765352) has the molecular formula C21H25ClN4S and a molecular weight of 400.98 g/mol. Its IUPAC name is 7-chloro-3-[3-(diethylamino)propyl]-5-phenyl-1H-1,3,4-benzotriazepine-2-thione.

Molecular Properties

Compound Name7-chloro-3-[3-(diethylamino)propyl]-5-phenyl-1H-1,3,4-benzotriazepine-2-thione
PubChem CID135765352
Molecular FormulaC21H25ClN4S
Molecular Weight400.98 g/mol
Exact Mass400.15
IUPAC Name7-chloro-3-[3-(diethylamino)propyl]-5-phenyl-1H-1,3,4-benzotriazepine-2-thione
SMILESCCN(CC)CCCN1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=S
InChIInChI=1S/C21H25ClN4S/c1-3-25(4-2)13-8-14-26-21(27)23-19-12-11-17(22)15-18(19)20(24-26)16-9-6-5-7-10-16/h5-7,9-12,15H,3-4,8,13-14H2,1-2H3,(H,23,27)
InChIKeyKHBNIUFCIKCNNX-UHFFFAOYSA-N
XLogP4.84
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.98
LogP ≤ 54.84
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

(3S)-7-chloro-5-phenyl-3-propyl-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 139414044
3-methyl-5-phenyl-1H-1,3,4-benzotriazepine-2-thione
CID 135577923
5-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1H-1,3,4-benzotriazepine-2-thione
CID 135703259
3-benzyl-7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 139413985
7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;hydrochloride
CID 163994713
7-chloro-3-cyclopropyl-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 139414026
bis(6-chloro-3-[3-(diethylamino)propyl]-1,2-dihydroquinazolin-4-one);oxalic acid
CID 173323091
3-(4,5-diphenylpyrazol-1-yl)-N,N-diethylpropan-1-amine
CID 13409580
(7-chloro-5-phenyl-1H-1,4-benzodiazepin-2-yl)methanol
CID 118572805
(3S)-7-chloro-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 3032960
7-chloro-N-(2-methylphenyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-imine
CID 136773346
7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;methylcyclopropane
CID 169181138

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[3-(diethylamino)propyl]-5-phenyl-1H-1,3,4-benzotriazepine-2-thione?
The IUPAC name of 7-chloro-3-[3-(diethylamino)propyl]-5-phenyl-1H-1,3,4-benzotriazepine-2-thione (CID 135765352) is 7-chloro-3-[3-(diethylamino)propyl]-5-phenyl-1H-1,3,4-benzotriazepine-2-thione.
What is the SMILES notation for 7-chloro-3-[3-(diethylamino)propyl]-5-phenyl-1H-1,3,4-benzotriazepine-2-thione?
The canonical SMILES for 7-chloro-3-[3-(diethylamino)propyl]-5-phenyl-1H-1,3,4-benzotriazepine-2-thione is CCN(CC)CCCN1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=S.
What is the InChIKey of 7-chloro-3-[3-(diethylamino)propyl]-5-phenyl-1H-1,3,4-benzotriazepine-2-thione?
The InChIKey is KHBNIUFCIKCNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4S/c1-3-25(4-2)13-8-14-26-21(27)23-19-12-11-17(22)15-18(19)20(24-26)16-9-6-5-7-10-16/h5-7,9-12,15H,3-4,8,13-14H2,1-2H3,(H,23,27).
What are the key properties of 7-chloro-3-[3-(diethylamino)propyl]-5-phenyl-1H-1,3,4-benzotriazepine-2-thione?
7-chloro-3-[3-(diethylamino)propyl]-5-phenyl-1H-1,3,4-benzotriazepine-2-thione has a molecular weight of 400.98 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[3-(diethylamino)propyl]-5-phenyl-1H-1,3,4-benzotriazepine-2-thione is sourced from PubChem (CID 135765352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).