1-[2-(1-benzothiophen-3-yl)ethyl]-3-[2-(2-nitroanilino)ethyl]urea

C19H20N4O3S — CID 112832302

IUPAC1-[2-(1-benzothiophen-3-yl)ethyl]-3-[2-(2-nitroanilino)ethyl]urea
SMILESO=C(NCCNc1ccccc1[N+](=O)[O-])NCCc1csc2ccccc12
InChIInChI=1S/C19H20N4O3S/c24-19(21-10-9-14-13-27-18-8-4-1-5-15(14)18)22-12-11-20-16-6-2-3-7-17(16)23(25)26/h1-8,13,20H,9-12H2,(H2,21,22,24)
InChIKeyGRLGNTIZHZNGGM-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.76
Rot. Bonds8

About 1-[2-(1-benzothiophen-3-yl)ethyl]-3-[2-(2-nitroanilino)ethyl]urea

1-[2-(1-benzothiophen-3-yl)ethyl]-3-[2-(2-nitroanilino)ethyl]urea (PubChem CID 112832302) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is 1-[2-(1-benzothiophen-3-yl)ethyl]-3-[2-(2-nitroanilino)ethyl]urea.

Molecular Properties

Compound Name1-[2-(1-benzothiophen-3-yl)ethyl]-3-[2-(2-nitroanilino)ethyl]urea
PubChem CID112832302
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC Name1-[2-(1-benzothiophen-3-yl)ethyl]-3-[2-(2-nitroanilino)ethyl]urea
SMILESO=C(NCCNc1ccccc1[N+](=O)[O-])NCCc1csc2ccccc12
InChIInChI=1S/C19H20N4O3S/c24-19(21-10-9-14-13-27-18-8-4-1-5-15(14)18)22-12-11-20-16-6-2-3-7-17(16)23(25)26/h1-8,13,20H,9-12H2,(H2,21,22,24)
InChIKeyGRLGNTIZHZNGGM-UHFFFAOYSA-N
XLogP3.76
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1-benzothiophen-3-ylmethyl)-2-nitroaniline
CID 60964365
methyl N-[2-(2-nitroanilino)ethyl]carbamate
CID 23551562
1-[2-(1-benzothiophen-3-yl)ethyl]-3-(3-phenylprop-2-ynyl)urea
CID 87003268
1-[2-(1-benzothiophen-3-yl)ethyl]-3-[(5-bromothiophen-2-yl)methyl]urea
CID 112837876
N-[2-(1-benzothiophen-3-yl)ethyl]-1-cyanoformamide
CID 115172576
N-[2-(1-benzothiophen-3-yl)ethyl]-3-hydroxypropanamide
CID 115139367
N-[2-(2-nitroanilino)ethyl]-3-phenylpropanamide
CID 9278055
1-[2-(2-nitroanilino)ethyl]-3-[(1R)-1-phenylethyl]urea
CID 25359858
3-amino-N-[2-(2-nitroanilino)ethyl]propanamide;hydrochloride
CID 119272735
2-methyl-N-[2-(2-nitroanilino)ethyl]butanamide
CID 46519537
N-[2-(1-benzothiophen-3-yl)ethyl]-2-hydroxybenzamide;methane
CID 161370454
N-[2-(2-nitroanilino)ethyl]-3-phenylprop-2-ynamide
CID 11381305

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-benzothiophen-3-yl)ethyl]-3-[2-(2-nitroanilino)ethyl]urea?
The IUPAC name of 1-[2-(1-benzothiophen-3-yl)ethyl]-3-[2-(2-nitroanilino)ethyl]urea (CID 112832302) is 1-[2-(1-benzothiophen-3-yl)ethyl]-3-[2-(2-nitroanilino)ethyl]urea.
What is the SMILES notation for 1-[2-(1-benzothiophen-3-yl)ethyl]-3-[2-(2-nitroanilino)ethyl]urea?
The canonical SMILES for 1-[2-(1-benzothiophen-3-yl)ethyl]-3-[2-(2-nitroanilino)ethyl]urea is O=C(NCCNc1ccccc1[N+](=O)[O-])NCCc1csc2ccccc12.
What is the InChIKey of 1-[2-(1-benzothiophen-3-yl)ethyl]-3-[2-(2-nitroanilino)ethyl]urea?
The InChIKey is GRLGNTIZHZNGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S/c24-19(21-10-9-14-13-27-18-8-4-1-5-15(14)18)22-12-11-20-16-6-2-3-7-17(16)23(25)26/h1-8,13,20H,9-12H2,(H2,21,22,24).
What are the key properties of 1-[2-(1-benzothiophen-3-yl)ethyl]-3-[2-(2-nitroanilino)ethyl]urea?
1-[2-(1-benzothiophen-3-yl)ethyl]-3-[2-(2-nitroanilino)ethyl]urea has a molecular weight of 384.46 g/mol, XLogP of 3.76, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-benzothiophen-3-yl)ethyl]-3-[2-(2-nitroanilino)ethyl]urea is sourced from PubChem (CID 112832302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).