1-[2-(4-chlorophenyl)ethyl]-3-[[3-(methoxymethyl)-1-benzofuran-2-carbonyl]amino]thiourea

C20H20ClN3O3S — CID 9090778

IUPAC1-[2-(4-chlorophenyl)ethyl]-3-[[3-(methoxymethyl)-1-benzofuran-2-carbonyl]amino]thiourea
SMILESCOCc1c(C(=O)NNC(=S)NCCc2ccc(Cl)cc2)oc2ccccc12
InChIInChI=1S/C20H20ClN3O3S/c1-26-12-16-15-4-2-3-5-17(15)27-18(16)19(25)23-24-20(28)22-11-10-13-6-8-14(21)9-7-13/h2-9H,10-12H2,1H3,(H,23,25)(H2,22,24,28)
InChIKeyUBODJLUOTFHKNO-UHFFFAOYSA-N
MW417.92 g/mol
LogP3.58
Rot. Bonds6

About 1-[2-(4-chlorophenyl)ethyl]-3-[[3-(methoxymethyl)-1-benzofuran-2-carbonyl]amino]thiourea

1-[2-(4-chlorophenyl)ethyl]-3-[[3-(methoxymethyl)-1-benzofuran-2-carbonyl]amino]thiourea (PubChem CID 9090778) has the molecular formula C20H20ClN3O3S and a molecular weight of 417.92 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-3-[[3-(methoxymethyl)-1-benzofuran-2-carbonyl]amino]thiourea.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)ethyl]-3-[[3-(methoxymethyl)-1-benzofuran-2-carbonyl]amino]thiourea
PubChem CID9090778
Molecular FormulaC20H20ClN3O3S
Molecular Weight417.92 g/mol
Exact Mass417.09
IUPAC Name1-[2-(4-chlorophenyl)ethyl]-3-[[3-(methoxymethyl)-1-benzofuran-2-carbonyl]amino]thiourea
SMILESCOCc1c(C(=O)NNC(=S)NCCc2ccc(Cl)cc2)oc2ccccc12
InChIInChI=1S/C20H20ClN3O3S/c1-26-12-16-15-4-2-3-5-17(15)27-18(16)19(25)23-24-20(28)22-11-10-13-6-8-14(21)9-7-13/h2-9H,10-12H2,1H3,(H,23,25)(H2,22,24,28)
InChIKeyUBODJLUOTFHKNO-UHFFFAOYSA-N
XLogP3.58
TPSA75.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxyethyl)-3-(methoxymethyl)-1-benzofuran-2-carboxamide
CID 9205135
N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-(methoxymethyl)-1-benzofuran-2-carboxamide
CID 31515588
1-[2-(4-chlorophenyl)ethyl]-3-(2-methoxyethyl)thiourea
CID 8669388
N-[(4-chlorophenyl)methyl]-3-(phenoxymethyl)-1-benzofuran-2-carboxamide
CID 2511433
[4-[[[3-(methoxymethyl)-1-benzofuran-2-carbonyl]amino]methyl]phenyl]methyl-dimethylazanium
CID 8533387
N-tert-butyl-3-(methoxymethyl)-1-benzofuran-2-carboxamide
CID 8779973
3-(methoxymethyl)-N-[(2S)-2-phenylpropyl]-1-benzofuran-2-carboxamide
CID 9089939
1-(4-chlorophenyl)-3-[(3-methyl-1-benzofuran-2-carbonyl)amino]thiourea
CID 8746989
N-(2,5-difluorophenyl)-3-(methoxymethyl)-1-benzofuran-2-carboxamide
CID 7770218
2-[2-[[3-(methoxymethyl)-1-benzofuran-2-carbonyl]amino]ethylsulfanyl]acetic acid
CID 119241326
N-(1,3-benzodioxol-5-ylmethyl)-3-(methoxymethyl)-1-benzofuran-2-carboxamide
CID 4789921
1-[2-(4-chlorophenyl)ethyl]-3-(2-methoxyethyl)urea
CID 47133600

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-[[3-(methoxymethyl)-1-benzofuran-2-carbonyl]amino]thiourea?
The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-[[3-(methoxymethyl)-1-benzofuran-2-carbonyl]amino]thiourea (CID 9090778) is 1-[2-(4-chlorophenyl)ethyl]-3-[[3-(methoxymethyl)-1-benzofuran-2-carbonyl]amino]thiourea.
What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-3-[[3-(methoxymethyl)-1-benzofuran-2-carbonyl]amino]thiourea?
The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-3-[[3-(methoxymethyl)-1-benzofuran-2-carbonyl]amino]thiourea is COCc1c(C(=O)NNC(=S)NCCc2ccc(Cl)cc2)oc2ccccc12.
What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-3-[[3-(methoxymethyl)-1-benzofuran-2-carbonyl]amino]thiourea?
The InChIKey is UBODJLUOTFHKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3S/c1-26-12-16-15-4-2-3-5-17(15)27-18(16)19(25)23-24-20(28)22-11-10-13-6-8-14(21)9-7-13/h2-9H,10-12H2,1H3,(H,23,25)(H2,22,24,28).
What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-3-[[3-(methoxymethyl)-1-benzofuran-2-carbonyl]amino]thiourea?
1-[2-(4-chlorophenyl)ethyl]-3-[[3-(methoxymethyl)-1-benzofuran-2-carbonyl]amino]thiourea has a molecular weight of 417.92 g/mol, XLogP of 3.58, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)ethyl]-3-[[3-(methoxymethyl)-1-benzofuran-2-carbonyl]amino]thiourea is sourced from PubChem (CID 9090778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).