1-[2-(2-methoxyphenyl)ethyl]-3-(3-nitrophenyl)thiourea

C16H17N3O3S — CID 19649684

IUPAC1-[2-(2-methoxyphenyl)ethyl]-3-(3-nitrophenyl)thiourea
SMILESCOc1ccccc1CCNC(=S)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H17N3O3S/c1-22-15-8-3-2-5-12(15)9-10-17-16(23)18-13-6-4-7-14(11-13)19(20)21/h2-8,11H,9-10H2,1H3,(H2,17,18,23)
InChIKeyXZEBZIVPRYNLAR-UHFFFAOYSA-N
MW331.40 g/mol
LogP3.13
Rot. Bonds6

About 1-[2-(2-methoxyphenyl)ethyl]-3-(3-nitrophenyl)thiourea

1-[2-(2-methoxyphenyl)ethyl]-3-(3-nitrophenyl)thiourea (PubChem CID 19649684) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is 1-[2-(2-methoxyphenyl)ethyl]-3-(3-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-[2-(2-methoxyphenyl)ethyl]-3-(3-nitrophenyl)thiourea
PubChem CID19649684
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Name1-[2-(2-methoxyphenyl)ethyl]-3-(3-nitrophenyl)thiourea
SMILESCOc1ccccc1CCNC(=S)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H17N3O3S/c1-22-15-8-3-2-5-12(15)9-10-17-16(23)18-13-6-4-7-14(11-13)19(20)21/h2-8,11H,9-10H2,1H3,(H2,17,18,23)
InChIKeyXZEBZIVPRYNLAR-UHFFFAOYSA-N
XLogP3.13
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 53.13
H-Bond Donors ≤ 52
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

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-nitrophenyl)thiourea
CID 3832401
1-(3-acetylphenyl)-3-[2-(2-methoxyphenyl)ethyl]thiourea
CID 970948
1-(3,5-dimethoxyphenyl)-3-[2-(2-methoxyphenyl)ethyl]thiourea
CID 17298438
1-[(4-methoxyphenyl)methyl]-3-(3-nitrophenyl)thiourea
CID 8620175
1-[(2R)-2-hydroxy-2-(2-methoxyphenyl)ethyl]-3-(3-nitrophenyl)urea
CID 38283759
1-(3-methoxyphenyl)-3-[2-(2-methoxyphenyl)ethyl]urea
CID 2207277
1-[2-(2-methoxyphenyl)ethyl]-3-(3-methylphenyl)urea
CID 6464688
1-(3-nitrophenyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea
CID 971078
1-(4-ethoxyphenyl)-3-[2-(2-methoxyphenyl)ethyl]thiourea
CID 8658273
[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 9290989
1-[2-(2-methoxyphenyl)ethyl]-3-pyrimidin-4-ylthiourea
CID 19703760
N-[3-(2-methoxyphenyl)propyl]-1-(3-nitrophenyl)methanesulfonamide
CID 99955697

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyphenyl)ethyl]-3-(3-nitrophenyl)thiourea?
The IUPAC name of 1-[2-(2-methoxyphenyl)ethyl]-3-(3-nitrophenyl)thiourea (CID 19649684) is 1-[2-(2-methoxyphenyl)ethyl]-3-(3-nitrophenyl)thiourea.
What is the SMILES notation for 1-[2-(2-methoxyphenyl)ethyl]-3-(3-nitrophenyl)thiourea?
The canonical SMILES for 1-[2-(2-methoxyphenyl)ethyl]-3-(3-nitrophenyl)thiourea is COc1ccccc1CCNC(=S)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[2-(2-methoxyphenyl)ethyl]-3-(3-nitrophenyl)thiourea?
The InChIKey is XZEBZIVPRYNLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-22-15-8-3-2-5-12(15)9-10-17-16(23)18-13-6-4-7-14(11-13)19(20)21/h2-8,11H,9-10H2,1H3,(H2,17,18,23).
What are the key properties of 1-[2-(2-methoxyphenyl)ethyl]-3-(3-nitrophenyl)thiourea?
1-[2-(2-methoxyphenyl)ethyl]-3-(3-nitrophenyl)thiourea has a molecular weight of 331.40 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyphenyl)ethyl]-3-(3-nitrophenyl)thiourea is sourced from PubChem (CID 19649684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).