N-[2-(2-amino-4-chlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide

C18H20ClN3S — CID 87881789

IUPACN-[2-(2-amino-4-chlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESNc1cc(Cl)ccc1CCNC(=S)N1CCc2ccccc2C1
InChIInChI=1S/C18H20ClN3S/c19-16-6-5-14(17(20)11-16)7-9-21-18(23)22-10-8-13-3-1-2-4-15(13)12-22/h1-6,11H,7-10,12,20H2,(H,21,23)
InChIKeyDCIZMIOHFDKAOC-UHFFFAOYSA-N
MW345.90 g/mol
LogP3.40
Rot. Bonds3

About N-[2-(2-amino-4-chlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide

N-[2-(2-amino-4-chlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide (PubChem CID 87881789) has the molecular formula C18H20ClN3S and a molecular weight of 345.90 g/mol. Its IUPAC name is N-[2-(2-amino-4-chlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide.

Molecular Properties

Compound NameN-[2-(2-amino-4-chlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
PubChem CID87881789
Molecular FormulaC18H20ClN3S
Molecular Weight345.90 g/mol
Exact Mass345.11
IUPAC NameN-[2-(2-amino-4-chlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESNc1cc(Cl)ccc1CCNC(=S)N1CCc2ccccc2C1
InChIInChI=1S/C18H20ClN3S/c19-16-6-5-14(17(20)11-16)7-9-21-18(23)22-10-8-13-3-1-2-4-15(13)12-22/h1-6,11H,7-10,12,20H2,(H,21,23)
InChIKeyDCIZMIOHFDKAOC-UHFFFAOYSA-N
XLogP3.40
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.90
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 2886350
N-(2-phenylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 9052961
N-[2-(2-chlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 60595547
N-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 58602674
N-[2-(2,4-dichlorophenyl)ethyl]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 109024567
N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbothioamide
CID 11574380
N-[2-(3-chlorophenyl)ethyl]-5,6-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 11337430
(2-amino-5-chlorophenyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
CID 63155033
N-[2-(3,4-dichlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 11246492
3-(5-chloro-2-methylanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 109024452
N-[2-(4-chlorophenyl)ethyl]-7-methoxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide
CID 58602676
N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 8619696

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-amino-4-chlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The IUPAC name of N-[2-(2-amino-4-chlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide (CID 87881789) is N-[2-(2-amino-4-chlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide.
What is the SMILES notation for N-[2-(2-amino-4-chlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The canonical SMILES for N-[2-(2-amino-4-chlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide is Nc1cc(Cl)ccc1CCNC(=S)N1CCc2ccccc2C1.
What is the InChIKey of N-[2-(2-amino-4-chlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The InChIKey is DCIZMIOHFDKAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3S/c19-16-6-5-14(17(20)11-16)7-9-21-18(23)22-10-8-13-3-1-2-4-15(13)12-22/h1-6,11H,7-10,12,20H2,(H,21,23).
What are the key properties of N-[2-(2-amino-4-chlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
N-[2-(2-amino-4-chlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide has a molecular weight of 345.90 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-amino-4-chlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide is sourced from PubChem (CID 87881789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).