1-[2-[8-[(2-methoxydibenzofuran-3-yl)carbamothioylamino]octoxy]phenyl]-3-sulfanylideneurea

C29H32N4O4S2 — CID 90834146

IUPAC1-[2-[8-[(2-methoxydibenzofuran-3-yl)carbamothioylamino]octoxy]phenyl]-3-sulfanylideneurea
SMILESCOc1cc2c(cc1NC(=S)NCCCCCCCCOc1ccccc1NC(=O)N=S)oc1ccccc12
InChIInChI=1S/C29H32N4O4S2/c1-35-27-18-21-20-12-6-8-14-24(20)37-26(21)19-23(27)32-29(38)30-16-10-4-2-3-5-11-17-36-25-15-9-7-13-22(25)31-28(34)33-39/h6-9,12-15,18-19H,2-5,10-11,16-17H2,1H3,(H,31,34)(H2,30,32,38)
InChIKeyGMDYIHODNCZGCP-UHFFFAOYSA-N
MW564.73 g/mol
LogP7.56
Rot. Bonds13

About 1-[2-[8-[(2-methoxydibenzofuran-3-yl)carbamothioylamino]octoxy]phenyl]-3-sulfanylideneurea

1-[2-[8-[(2-methoxydibenzofuran-3-yl)carbamothioylamino]octoxy]phenyl]-3-sulfanylideneurea (PubChem CID 90834146) has the molecular formula C29H32N4O4S2 and a molecular weight of 564.73 g/mol. Its IUPAC name is 1-[2-[8-[(2-methoxydibenzofuran-3-yl)carbamothioylamino]octoxy]phenyl]-3-sulfanylideneurea.

Molecular Properties

Compound Name1-[2-[8-[(2-methoxydibenzofuran-3-yl)carbamothioylamino]octoxy]phenyl]-3-sulfanylideneurea
PubChem CID90834146
Molecular FormulaC29H32N4O4S2
Molecular Weight564.73 g/mol
Exact Mass564.19
IUPAC Name1-[2-[8-[(2-methoxydibenzofuran-3-yl)carbamothioylamino]octoxy]phenyl]-3-sulfanylideneurea
SMILESCOc1cc2c(cc1NC(=S)NCCCCCCCCOc1ccccc1NC(=O)N=S)oc1ccccc12
InChIInChI=1S/C29H32N4O4S2/c1-35-27-18-21-20-12-6-8-14-24(20)37-26(21)19-23(27)32-29(38)30-16-10-4-2-3-5-11-17-36-25-15-9-7-13-22(25)31-28(34)33-39/h6-9,12-15,18-19H,2-5,10-11,16-17H2,1H3,(H,31,34)(H2,30,32,38)
InChIKeyGMDYIHODNCZGCP-UHFFFAOYSA-N
XLogP7.56
TPSA97.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.73
LogP ≤ 57.56
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'}

Analyze 1-[2-[8-[(2-methoxydibenzofuran-3-yl)carbamothioylamino]octoxy]phenyl]-3-sulfanylideneurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-methoxydibenzofuran-3-yl)-3-(3-methylsulfanylpropyl)thiourea
CID 8627344
1-[2-[5-[(4-bromophenyl)carbamothioylamino]pentoxy]phenyl]-3-sulfanylideneurea
CID 91033906
1-[2-[8-(9H-fluoren-2-ylcarbamothioylamino)octoxy]phenyl]-3-sulfanylideneurea
CID 90767074
1-ethyl-3-(2-methoxydibenzofuran-3-yl)urea
CID 86976519
1-[2-[8-[(4-pyrazol-1-ylphenyl)carbamothioylamino]octoxy]phenyl]-3-sulfanylideneurea
CID 91238551
3,5-dimethoxy-N-[(2-methoxydibenzofuran-3-yl)carbamothioyl]benzamide
CID 3762695
1-(2-methoxydibenzofuran-3-yl)-3-[[4-(methoxymethyl)phenyl]methyl]urea
CID 55696455
1-(3,5-dimethylphenyl)-3-(2-methoxydibenzofuran-3-yl)thiourea
CID 17267872
methyl 5-benzyl-2-[(2-methoxydibenzofuran-3-yl)carbamothioylamino]thiophene-3-carboxylate
CID 19677632
2-(2,5-dimethylphenoxy)-N-(2-methoxydibenzofuran-3-yl)acetamide
CID 2911367
N-(2-methoxydibenzofuran-3-yl)-3,3-diphenylpropanamide
CID 2935191
N'-(2-methoxydibenzofuran-3-yl)-N-(3-morpholin-4-ium-4-ylpropyl)oxamide
CID 2215815

Frequently Asked Questions

What is the IUPAC name of 1-[2-[8-[(2-methoxydibenzofuran-3-yl)carbamothioylamino]octoxy]phenyl]-3-sulfanylideneurea?
The IUPAC name of 1-[2-[8-[(2-methoxydibenzofuran-3-yl)carbamothioylamino]octoxy]phenyl]-3-sulfanylideneurea (CID 90834146) is 1-[2-[8-[(2-methoxydibenzofuran-3-yl)carbamothioylamino]octoxy]phenyl]-3-sulfanylideneurea.
What is the SMILES notation for 1-[2-[8-[(2-methoxydibenzofuran-3-yl)carbamothioylamino]octoxy]phenyl]-3-sulfanylideneurea?
The canonical SMILES for 1-[2-[8-[(2-methoxydibenzofuran-3-yl)carbamothioylamino]octoxy]phenyl]-3-sulfanylideneurea is COc1cc2c(cc1NC(=S)NCCCCCCCCOc1ccccc1NC(=O)N=S)oc1ccccc12.
What is the InChIKey of 1-[2-[8-[(2-methoxydibenzofuran-3-yl)carbamothioylamino]octoxy]phenyl]-3-sulfanylideneurea?
The InChIKey is GMDYIHODNCZGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O4S2/c1-35-27-18-21-20-12-6-8-14-24(20)37-26(21)19-23(27)32-29(38)30-16-10-4-2-3-5-11-17-36-25-15-9-7-13-22(25)31-28(34)33-39/h6-9,12-15,18-19H,2-5,10-11,16-17H2,1H3,(H,31,34)(H2,30,32,38).
What are the key properties of 1-[2-[8-[(2-methoxydibenzofuran-3-yl)carbamothioylamino]octoxy]phenyl]-3-sulfanylideneurea?
1-[2-[8-[(2-methoxydibenzofuran-3-yl)carbamothioylamino]octoxy]phenyl]-3-sulfanylideneurea has a molecular weight of 564.73 g/mol, XLogP of 7.56, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[8-[(2-methoxydibenzofuran-3-yl)carbamothioylamino]octoxy]phenyl]-3-sulfanylideneurea is sourced from PubChem (CID 90834146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).