1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-(2-ethoxyphenyl)thiourea

C19H27N3O2S2 — CID 74229490

IUPAC1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-(2-ethoxyphenyl)thiourea
SMILESCCOc1ccccc1NC(=S)NCCSCc1ccc(CN(C)C)o1
InChIInChI=1S/C19H27N3O2S2/c1-4-23-18-8-6-5-7-17(18)21-19(25)20-11-12-26-14-16-10-9-15(24-16)13-22(2)3/h5-10H,4,11-14H2,1-3H3,(H2,20,21,25)
InChIKeyYFPUNYBFISLCLZ-UHFFFAOYSA-N
MW393.58 g/mol
LogP3.96
Rot. Bonds10

About 1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-(2-ethoxyphenyl)thiourea

1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-(2-ethoxyphenyl)thiourea (PubChem CID 74229490) has the molecular formula C19H27N3O2S2 and a molecular weight of 393.58 g/mol. Its IUPAC name is 1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-(2-ethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-(2-ethoxyphenyl)thiourea
PubChem CID74229490
Molecular FormulaC19H27N3O2S2
Molecular Weight393.58 g/mol
Exact Mass393.15
IUPAC Name1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-(2-ethoxyphenyl)thiourea
SMILESCCOc1ccccc1NC(=S)NCCSCc1ccc(CN(C)C)o1
InChIInChI=1S/C19H27N3O2S2/c1-4-23-18-8-6-5-7-17(18)21-19(25)20-11-12-26-14-16-10-9-15(24-16)13-22(2)3/h5-10H,4,11-14H2,1-3H3,(H2,20,21,25)
InChIKeyYFPUNYBFISLCLZ-UHFFFAOYSA-N
XLogP3.96
TPSA49.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.58
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-decyl-3-(2-ethoxyphenyl)thiourea
CID 19651220
1-dodecyl-3-(2-ethoxyphenyl)thiourea
CID 19651397
5-[[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylmethyl]furan-2-carboxylic acid
CID 28896261
1-(2-ethoxyphenyl)-3-[3-(furan-2-yl)propyl]thiourea
CID 100756038
1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-[3-(4-methylimidazol-1-yl)propyl]thiourea
CID 13210774
1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-[3-(2-ethyl-4-methylimidazol-1-yl)propyl]thiourea
CID 54300435
N-[(2-ethoxyphenyl)carbamothioyl]furan-2-carboxamide
CID 1226907
2-(benzenesulfonamido)-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]benzamide;oxalic acid
CID 70507423
1-[(3,5-dimethylphenyl)methyl]-3-(2-ethoxyphenyl)thiourea
CID 3837590
1-(2-methoxyphenyl)-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]thiourea
CID 17322119
1-(2-ethoxyphenyl)-3-(2-methylbutan-2-yl)thiourea
CID 19652810
2-(4-chlorophenyl)-N-[(2-ethoxyphenyl)carbamothioyl]acetamide
CID 889519

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-(2-ethoxyphenyl)thiourea?
The IUPAC name of 1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-(2-ethoxyphenyl)thiourea (CID 74229490) is 1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-(2-ethoxyphenyl)thiourea.
What is the SMILES notation for 1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-(2-ethoxyphenyl)thiourea?
The canonical SMILES for 1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-(2-ethoxyphenyl)thiourea is CCOc1ccccc1NC(=S)NCCSCc1ccc(CN(C)C)o1.
What is the InChIKey of 1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-(2-ethoxyphenyl)thiourea?
The InChIKey is YFPUNYBFISLCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2S2/c1-4-23-18-8-6-5-7-17(18)21-19(25)20-11-12-26-14-16-10-9-15(24-16)13-22(2)3/h5-10H,4,11-14H2,1-3H3,(H2,20,21,25).
What are the key properties of 1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-(2-ethoxyphenyl)thiourea?
1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-(2-ethoxyphenyl)thiourea has a molecular weight of 393.58 g/mol, XLogP of 3.96, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-(2-ethoxyphenyl)thiourea is sourced from PubChem (CID 74229490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).