3-(2-chloro-5-nitrophenyl)-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylthiourea

C19H18ClN3O3S — CID 8563878

IUPAC3-(2-chloro-5-nitrophenyl)-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylthiourea
SMILESCCc1oc2ccccc2c1CN(C)C(=S)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C19H18ClN3O3S/c1-3-17-14(13-6-4-5-7-18(13)26-17)11-22(2)19(27)21-16-10-12(23(24)25)8-9-15(16)20/h4-10H,3,11H2,1-2H3,(H,21,27)
InChIKeyXJIYZGXDELOTRN-UHFFFAOYSA-N
MW403.89 g/mol
LogP5.39
Rot. Bonds5

About 3-(2-chloro-5-nitrophenyl)-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylthiourea

3-(2-chloro-5-nitrophenyl)-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylthiourea (PubChem CID 8563878) has the molecular formula C19H18ClN3O3S and a molecular weight of 403.89 g/mol. Its IUPAC name is 3-(2-chloro-5-nitrophenyl)-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylthiourea.

Molecular Properties

Compound Name3-(2-chloro-5-nitrophenyl)-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylthiourea
PubChem CID8563878
Molecular FormulaC19H18ClN3O3S
Molecular Weight403.89 g/mol
Exact Mass403.08
IUPAC Name3-(2-chloro-5-nitrophenyl)-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylthiourea
SMILESCCc1oc2ccccc2c1CN(C)C(=S)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C19H18ClN3O3S/c1-3-17-14(13-6-4-5-7-18(13)26-17)11-22(2)19(27)21-16-10-12(23(24)25)8-9-15(16)20/h4-10H,3,11H2,1-2H3,(H,21,27)
InChIKeyXJIYZGXDELOTRN-UHFFFAOYSA-N
XLogP5.39
TPSA71.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.89
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-bromophenyl)-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylthiourea
CID 9241500
3-(2-chloro-5-nitrophenyl)-1-[(6-methoxynaphthalen-2-yl)methyl]-1-methylthiourea
CID 9284049
2-chloro-N-[(2-ethylphenyl)methyl]-5-nitroaniline
CID 63444733
2-[(2-chloro-5-nitrophenyl)carbamothioyl-methylamino]-N-cyclopropylacetamide
CID 9283808
N-[(2-ethyl-1-benzofuran-3-yl)methyl]-N-methyl-5-methylsulfanyl-2-nitrobenzamide
CID 55452574
N-(2-chloro-5-nitrophenyl)propanamide
CID 4280315
N-(2-chloro-5-nitrophenyl)-2-(dimethylamino)acetamide
CID 11043415
3-(2-chloro-5-nitrophenyl)-1,1-diethylurea
CID 17257251
2-chloro-N-ethyl-5-nitroaniline
CID 43718971
3-(2-chloro-5-nitrophenyl)-1-cyclohexyl-1-methylthiourea
CID 7942200
2-(cyclopropylmethylamino)-N-[(2-ethyl-1-benzofuran-3-yl)methyl]-N-methylacetamide;hydrochloride
CID 119694665
ethyl N-(2-chloro-5-nitrophenyl)carbamate
CID 766427

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5-nitrophenyl)-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylthiourea?
The IUPAC name of 3-(2-chloro-5-nitrophenyl)-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylthiourea (CID 8563878) is 3-(2-chloro-5-nitrophenyl)-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylthiourea.
What is the SMILES notation for 3-(2-chloro-5-nitrophenyl)-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylthiourea?
The canonical SMILES for 3-(2-chloro-5-nitrophenyl)-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylthiourea is CCc1oc2ccccc2c1CN(C)C(=S)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 3-(2-chloro-5-nitrophenyl)-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylthiourea?
The InChIKey is XJIYZGXDELOTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O3S/c1-3-17-14(13-6-4-5-7-18(13)26-17)11-22(2)19(27)21-16-10-12(23(24)25)8-9-15(16)20/h4-10H,3,11H2,1-2H3,(H,21,27).
What are the key properties of 3-(2-chloro-5-nitrophenyl)-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylthiourea?
3-(2-chloro-5-nitrophenyl)-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylthiourea has a molecular weight of 403.89 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5-nitrophenyl)-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylthiourea is sourced from PubChem (CID 8563878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).