1-[(Z)-3-amino-2-methanimidoylprop-2-enyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]urea

C20H23N5O3S — CID 142402004

IUPAC1-[(Z)-3-amino-2-methanimidoylprop-2-enyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]urea
SMILES[H]/N=C/C(=C\N)CNC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C20H23N5O3S/c21-11-15(12-22)13-23-20(26)24-18-5-7-19(8-6-18)29(27,28)25-10-9-16-3-1-2-4-17(16)14-25/h1-8,11-12,21H,9-10,13-14,22H2,(H2,23,24,26)/b15-12+,21-11+
InChIKeyBVOFBSQSONKRAZ-NDNPDCFHSA-N
MW413.50 g/mol
LogP2.05
Rot. Bonds6

About 1-[(Z)-3-amino-2-methanimidoylprop-2-enyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]urea

1-[(Z)-3-amino-2-methanimidoylprop-2-enyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]urea (PubChem CID 142402004) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is 1-[(Z)-3-amino-2-methanimidoylprop-2-enyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]urea.

Molecular Properties

Compound Name1-[(Z)-3-amino-2-methanimidoylprop-2-enyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]urea
PubChem CID142402004
Molecular FormulaC20H23N5O3S
Molecular Weight413.50 g/mol
Exact Mass413.15
IUPAC Name1-[(Z)-3-amino-2-methanimidoylprop-2-enyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]urea
SMILES[H]/N=C/C(=C\N)CNC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C20H23N5O3S/c21-11-15(12-22)13-23-20(26)24-18-5-7-19(8-6-18)29(27,28)25-10-9-16-3-1-2-4-17(16)14-25/h1-8,11-12,21H,9-10,13-14,22H2,(H2,23,24,26)/b15-12+,21-11+
InChIKeyBVOFBSQSONKRAZ-NDNPDCFHSA-N
XLogP2.05
TPSA128.38 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]benzamide
CID 1087744
1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-3-(furan-2-ylmethyl)thiourea
CID 17266747
2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]hydrazinylidene]propanedinitrile
CID 169339338
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-propylbenzamide
CID 32736672
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-ethylsulfonylphenyl)benzamide
CID 30841105
N-dibenzofuran-2-yl-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 24685944
[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 2128055
methyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]oxymethyl]benzoate
CID 71905371
1-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-3-phenylurea
CID 1150802
benzyl N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]carbamate
CID 16930748
N-cyclopropyl-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzenesulfonamide
CID 1429255
2-chloro-3-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)anilino]naphthalene-1,4-dione
CID 122193901

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-3-amino-2-methanimidoylprop-2-enyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]urea?
The IUPAC name of 1-[(Z)-3-amino-2-methanimidoylprop-2-enyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]urea (CID 142402004) is 1-[(Z)-3-amino-2-methanimidoylprop-2-enyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]urea.
What is the SMILES notation for 1-[(Z)-3-amino-2-methanimidoylprop-2-enyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]urea?
The canonical SMILES for 1-[(Z)-3-amino-2-methanimidoylprop-2-enyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]urea is [H]/N=C/C(=C\N)CNC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of 1-[(Z)-3-amino-2-methanimidoylprop-2-enyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]urea?
The InChIKey is BVOFBSQSONKRAZ-NDNPDCFHSA-N. The full InChI is InChI=1S/C20H23N5O3S/c21-11-15(12-22)13-23-20(26)24-18-5-7-19(8-6-18)29(27,28)25-10-9-16-3-1-2-4-17(16)14-25/h1-8,11-12,21H,9-10,13-14,22H2,(H2,23,24,26)/b15-12+,21-11+.
What are the key properties of 1-[(Z)-3-amino-2-methanimidoylprop-2-enyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]urea?
1-[(Z)-3-amino-2-methanimidoylprop-2-enyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]urea has a molecular weight of 413.50 g/mol, XLogP of 2.05, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-3-amino-2-methanimidoylprop-2-enyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]urea is sourced from PubChem (CID 142402004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).