N-[2-(4-chlorophenyl)ethyl]-7-methoxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide

C20H23ClN2OS — CID 58602676

IUPACN-[2-(4-chlorophenyl)ethyl]-7-methoxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide
SMILESCOc1ccc2c(c1)CCCN(C(=S)NCCc1ccc(Cl)cc1)C2
InChIInChI=1S/C20H23ClN2OS/c1-24-19-9-6-17-14-23(12-2-3-16(17)13-19)20(25)22-11-10-15-4-7-18(21)8-5-15/h4-9,13H,2-3,10-12,14H2,1H3,(H,22,25)
InChIKeyVPDQABIDCZDNOE-UHFFFAOYSA-N
MW374.94 g/mol
LogP4.21
Rot. Bonds4

About N-[2-(4-chlorophenyl)ethyl]-7-methoxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide

N-[2-(4-chlorophenyl)ethyl]-7-methoxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide (PubChem CID 58602676) has the molecular formula C20H23ClN2OS and a molecular weight of 374.94 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-7-methoxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-7-methoxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide
PubChem CID58602676
Molecular FormulaC20H23ClN2OS
Molecular Weight374.94 g/mol
Exact Mass374.12
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-7-methoxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide
SMILESCOc1ccc2c(c1)CCCN(C(=S)NCCc1ccc(Cl)cc1)C2
InChIInChI=1S/C20H23ClN2OS/c1-24-19-9-6-17-14-23(12-2-3-16(17)13-19)20(25)22-11-10-15-4-7-18(21)8-5-15/h4-9,13H,2-3,10-12,14H2,1H3,(H,22,25)
InChIKeyVPDQABIDCZDNOE-UHFFFAOYSA-N
XLogP4.21
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.94
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-[2-(4-chlorophenyl)ethyl]-7-methoxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-7-methoxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide (CID 58602676) is N-[2-(4-chlorophenyl)ethyl]-7-methoxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-7-methoxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-7-methoxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide is COc1ccc2c(c1)CCCN(C(=S)NCCc1ccc(Cl)cc1)C2.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-7-methoxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide?
The InChIKey is VPDQABIDCZDNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2OS/c1-24-19-9-6-17-14-23(12-2-3-16(17)13-19)20(25)22-11-10-15-4-7-18(21)8-5-15/h4-9,13H,2-3,10-12,14H2,1H3,(H,22,25).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-7-methoxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide?
N-[2-(4-chlorophenyl)ethyl]-7-methoxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide has a molecular weight of 374.94 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-7-methoxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide is sourced from PubChem (CID 58602676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).