1-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-3-phenylthiourea

C20H17N5O2S — CID 43815145

IUPAC1-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-3-phenylthiourea
SMILESN#Cc1cc2cc3c(cc2nc1NCCNC(=S)Nc1ccccc1)OCO3
InChIInChI=1S/C20H17N5O2S/c21-11-14-8-13-9-17-18(27-12-26-17)10-16(13)25-19(14)22-6-7-23-20(28)24-15-4-2-1-3-5-15/h1-5,8-10H,6-7,12H2,(H,22,25)(H2,23,24,28)
InChIKeyAEQBLVKKLXFNLX-UHFFFAOYSA-N
MW391.46 g/mol
LogP3.23
Rot. Bonds5

About 1-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-3-phenylthiourea

1-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-3-phenylthiourea (PubChem CID 43815145) has the molecular formula C20H17N5O2S and a molecular weight of 391.46 g/mol. Its IUPAC name is 1-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-3-phenylthiourea
PubChem CID43815145
Molecular FormulaC20H17N5O2S
Molecular Weight391.46 g/mol
Exact Mass391.11
IUPAC Name1-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-3-phenylthiourea
SMILESN#Cc1cc2cc3c(cc2nc1NCCNC(=S)Nc1ccccc1)OCO3
InChIInChI=1S/C20H17N5O2S/c21-11-14-8-13-9-17-18(27-12-26-17)10-16(13)25-19(14)22-6-7-23-20(28)24-15-4-2-1-3-5-15/h1-5,8-10H,6-7,12H2,(H,22,25)(H2,23,24,28)
InChIKeyAEQBLVKKLXFNLX-UHFFFAOYSA-N
XLogP3.23
TPSA91.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]-3-ethylthiourea
CID 91736295
N-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]furan-2-carboxamide
CID 43815507
1-benzyl-3-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]urea
CID 43815114
1-(4-chlorophenyl)-3-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]urea
CID 43815037
4-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propylamino]-4-oxobutanoic acid
CID 4678483
1-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-3-cyclohexylurea
CID 43815111
N-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-4-ethoxybenzamide
CID 43815529
N-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-3,4-dimethoxybenzamide
CID 43815489
1-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]-3-(2-methoxyphenyl)urea
CID 43815024
1-(2-chlorophenyl)-3-[2-[(3-cyano-6-ethylquinolin-2-yl)amino]ethyl]thiourea
CID 43815291
N-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]-4-fluorobenzenesulfonamide
CID 43815362
1-[2-[(3-cyano-6-methoxyquinolin-2-yl)amino]ethyl]-3-(2,3-dimethylphenyl)thiourea
CID 43815307

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-3-phenylthiourea?
The IUPAC name of 1-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-3-phenylthiourea (CID 43815145) is 1-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-3-phenylthiourea.
What is the SMILES notation for 1-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-3-phenylthiourea?
The canonical SMILES for 1-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-3-phenylthiourea is N#Cc1cc2cc3c(cc2nc1NCCNC(=S)Nc1ccccc1)OCO3.
What is the InChIKey of 1-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-3-phenylthiourea?
The InChIKey is AEQBLVKKLXFNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2S/c21-11-14-8-13-9-17-18(27-12-26-17)10-16(13)25-19(14)22-6-7-23-20(28)24-15-4-2-1-3-5-15/h1-5,8-10H,6-7,12H2,(H,22,25)(H2,23,24,28).
What are the key properties of 1-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-3-phenylthiourea?
1-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-3-phenylthiourea has a molecular weight of 391.46 g/mol, XLogP of 3.23, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-3-phenylthiourea is sourced from PubChem (CID 43815145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).