1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-3,3-dimethylbutane-1-thione

C23H29ClN2S — CID 58074018

IUPAC1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-3,3-dimethylbutane-1-thione
SMILESCC(C)(C)CC(=S)c1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1
InChIInChI=1S/C23H29ClN2S/c1-23(2,3)14-21(27)18-6-4-16(5-7-18)15-26-22-19-11-13-25-12-10-17(19)8-9-20(22)24/h4-9,25-26H,10-15H2,1-3H3
InChIKeyDZNALKOAFMOPIH-UHFFFAOYSA-N
MW401.02 g/mol
LogP5.79
Rot. Bonds5

About 1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-3,3-dimethylbutane-1-thione

1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-3,3-dimethylbutane-1-thione (PubChem CID 58074018) has the molecular formula C23H29ClN2S and a molecular weight of 401.02 g/mol. Its IUPAC name is 1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-3,3-dimethylbutane-1-thione.

Molecular Properties

Compound Name1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-3,3-dimethylbutane-1-thione
PubChem CID58074018
Molecular FormulaC23H29ClN2S
Molecular Weight401.02 g/mol
Exact Mass400.17
IUPAC Name1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-3,3-dimethylbutane-1-thione
SMILESCC(C)(C)CC(=S)c1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1
InChIInChI=1S/C23H29ClN2S/c1-23(2,3)14-21(27)18-6-4-16(5-7-18)15-26-22-19-11-13-25-12-10-17(19)8-9-20(22)24/h4-9,25-26H,10-15H2,1-3H3
InChIKeyDZNALKOAFMOPIH-UHFFFAOYSA-N
XLogP5.79
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.02
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-3,3-dimethylbutane-1-thione?
The IUPAC name of 1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-3,3-dimethylbutane-1-thione (CID 58074018) is 1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-3,3-dimethylbutane-1-thione.
What is the SMILES notation for 1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-3,3-dimethylbutane-1-thione?
The canonical SMILES for 1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-3,3-dimethylbutane-1-thione is CC(C)(C)CC(=S)c1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1.
What is the InChIKey of 1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-3,3-dimethylbutane-1-thione?
The InChIKey is DZNALKOAFMOPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2S/c1-23(2,3)14-21(27)18-6-4-16(5-7-18)15-26-22-19-11-13-25-12-10-17(19)8-9-20(22)24/h4-9,25-26H,10-15H2,1-3H3.
What are the key properties of 1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-3,3-dimethylbutane-1-thione?
1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-3,3-dimethylbutane-1-thione has a molecular weight of 401.02 g/mol, XLogP of 5.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-3,3-dimethylbutane-1-thione is sourced from PubChem (CID 58074018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).