1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-3-(furan-2-ylmethyl)thiourea

C21H21N3O3S2 — CID 17266747

IUPAC1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-3-(furan-2-ylmethyl)thiourea
SMILESO=S(=O)(c1ccc(NC(=S)NCc2ccco2)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C21H21N3O3S2/c25-29(26,24-12-11-16-4-1-2-5-17(16)15-24)20-9-7-18(8-10-20)23-21(28)22-14-19-6-3-13-27-19/h1-10,13H,11-12,14-15H2,(H2,22,23,28)
InChIKeyBTEPXTFJHIZHKD-UHFFFAOYSA-N
MW427.55 g/mol
LogP3.51
Rot. Bonds5

About 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-3-(furan-2-ylmethyl)thiourea

1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-3-(furan-2-ylmethyl)thiourea (PubChem CID 17266747) has the molecular formula C21H21N3O3S2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-3-(furan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-3-(furan-2-ylmethyl)thiourea
PubChem CID17266747
Molecular FormulaC21H21N3O3S2
Molecular Weight427.55 g/mol
Exact Mass427.10
IUPAC Name1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-3-(furan-2-ylmethyl)thiourea
SMILESO=S(=O)(c1ccc(NC(=S)NCc2ccco2)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C21H21N3O3S2/c25-29(26,24-12-11-16-4-1-2-5-17(16)15-24)20-9-7-18(8-10-20)23-21(28)22-14-19-6-3-13-27-19/h1-10,13H,11-12,14-15H2,(H2,22,23,28)
InChIKeyBTEPXTFJHIZHKD-UHFFFAOYSA-N
XLogP3.51
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(furan-2-ylmethyl)-3-(4-piperidin-1-ylphenyl)thiourea
CID 8626316
2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]benzamide
CID 1087744
N-(furan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 16645751
1-(furan-2-ylmethyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
CID 2954454
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(1R)-1-(furan-2-yl)ethyl]benzamide
CID 28553682
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]benzamide
CID 2458744
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]benzamide
CID 6363547
N-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]furan-2-carboxamide
CID 16930286
2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]hydrazinylidene]propanedinitrile
CID 169339338
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea
CID 100778636
N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]furan-2-carboxamide
CID 2329057
1-(furan-2-ylmethyl)-3-(4-methylsulfanylphenyl)thiourea
CID 8564804

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-3-(furan-2-ylmethyl)thiourea?
The IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-3-(furan-2-ylmethyl)thiourea (CID 17266747) is 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-3-(furan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-3-(furan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-3-(furan-2-ylmethyl)thiourea is O=S(=O)(c1ccc(NC(=S)NCc2ccco2)cc1)N1CCc2ccccc2C1.
What is the InChIKey of 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-3-(furan-2-ylmethyl)thiourea?
The InChIKey is BTEPXTFJHIZHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S2/c25-29(26,24-12-11-16-4-1-2-5-17(16)15-24)20-9-7-18(8-10-20)23-21(28)22-14-19-6-3-13-27-19/h1-10,13H,11-12,14-15H2,(H2,22,23,28).
What are the key properties of 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-3-(furan-2-ylmethyl)thiourea?
1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-3-(furan-2-ylmethyl)thiourea has a molecular weight of 427.55 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-3-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 17266747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).