1-(4-bromo-2-chlorophenyl)-3-(2-methoxy-5-nitrophenyl)thiourea

C14H11BrClN3O3S — CID 2204576

IUPAC1-(4-bromo-2-chlorophenyl)-3-(2-methoxy-5-nitrophenyl)thiourea
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=S)Nc1ccc(Br)cc1Cl
InChIInChI=1S/C14H11BrClN3O3S/c1-22-13-5-3-9(19(20)21)7-12(13)18-14(23)17-11-4-2-8(15)6-10(11)16/h2-7H,1H3,(H2,17,18,23)
InChIKeyVVTWVDGNMFBFEM-UHFFFAOYSA-N
MW416.68 g/mol
LogP4.83
Rot. Bonds4

About 1-(4-bromo-2-chlorophenyl)-3-(2-methoxy-5-nitrophenyl)thiourea

1-(4-bromo-2-chlorophenyl)-3-(2-methoxy-5-nitrophenyl)thiourea (PubChem CID 2204576) has the molecular formula C14H11BrClN3O3S and a molecular weight of 416.68 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-3-(2-methoxy-5-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-3-(2-methoxy-5-nitrophenyl)thiourea
PubChem CID2204576
Molecular FormulaC14H11BrClN3O3S
Molecular Weight416.68 g/mol
Exact Mass414.94
IUPAC Name1-(4-bromo-2-chlorophenyl)-3-(2-methoxy-5-nitrophenyl)thiourea
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=S)Nc1ccc(Br)cc1Cl
InChIInChI=1S/C14H11BrClN3O3S/c1-22-13-5-3-9(19(20)21)7-12(13)18-14(23)17-11-4-2-8(15)6-10(11)16/h2-7H,1H3,(H2,17,18,23)
InChIKeyVVTWVDGNMFBFEM-UHFFFAOYSA-N
XLogP4.83
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.68
LogP ≤ 54.83
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-(4-bromo-2-fluorophenyl)-3-(2-methoxy-4-nitrophenyl)thiourea
CID 17300978
N-[(5-bromo-2-methoxyphenyl)methyl]-2-chloro-4-nitroaniline
CID 43686199
5-bromo-2-methoxy-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide
CID 2898800
3-bromo-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-4-methylbenzamide
CID 3373236
2-(2-chloro-4-methylanilino)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 9099396
1-(2-methoxy-5-nitrophenyl)-3-pyridin-3-ylthiourea
CID 23733552
3-bromo-4-butoxy-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]benzamide
CID 4956014
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 4925442
(E)-N-[(2-chloro-4-nitrophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 6232245
2-(2,4-dichlorophenoxy)-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]propanamide
CID 5185381
N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-methylbutanamide
CID 4923027
1-(5-chloro-2-hydroxyphenyl)-3-(2-methoxy-4-nitrophenyl)thiourea
CID 127074411

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-(2-methoxy-5-nitrophenyl)thiourea?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-(2-methoxy-5-nitrophenyl)thiourea (CID 2204576) is 1-(4-bromo-2-chlorophenyl)-3-(2-methoxy-5-nitrophenyl)thiourea.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-3-(2-methoxy-5-nitrophenyl)thiourea?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-3-(2-methoxy-5-nitrophenyl)thiourea is COc1ccc([N+](=O)[O-])cc1NC(=S)Nc1ccc(Br)cc1Cl.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-3-(2-methoxy-5-nitrophenyl)thiourea?
The InChIKey is VVTWVDGNMFBFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClN3O3S/c1-22-13-5-3-9(19(20)21)7-12(13)18-14(23)17-11-4-2-8(15)6-10(11)16/h2-7H,1H3,(H2,17,18,23).
What are the key properties of 1-(4-bromo-2-chlorophenyl)-3-(2-methoxy-5-nitrophenyl)thiourea?
1-(4-bromo-2-chlorophenyl)-3-(2-methoxy-5-nitrophenyl)thiourea has a molecular weight of 416.68 g/mol, XLogP of 4.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenyl)-3-(2-methoxy-5-nitrophenyl)thiourea is sourced from PubChem (CID 2204576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).