1-(5-chloro-2-hydroxyphenyl)-3-(2-methoxy-4-nitrophenyl)thiourea

C14H12ClN3O4S — CID 127074411

IUPAC1-(5-chloro-2-hydroxyphenyl)-3-(2-methoxy-4-nitrophenyl)thiourea
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=S)Nc1cc(Cl)ccc1O
InChIInChI=1S/C14H12ClN3O4S/c1-22-13-7-9(18(20)21)3-4-10(13)16-14(23)17-11-6-8(15)2-5-12(11)19/h2-7,19H,1H3,(H2,16,17,23)
InChIKeyAVCPZWZCLMKAFF-UHFFFAOYSA-N
MW353.79 g/mol
LogP3.77
Rot. Bonds4

About 1-(5-chloro-2-hydroxyphenyl)-3-(2-methoxy-4-nitrophenyl)thiourea

1-(5-chloro-2-hydroxyphenyl)-3-(2-methoxy-4-nitrophenyl)thiourea (PubChem CID 127074411) has the molecular formula C14H12ClN3O4S and a molecular weight of 353.79 g/mol. Its IUPAC name is 1-(5-chloro-2-hydroxyphenyl)-3-(2-methoxy-4-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-(5-chloro-2-hydroxyphenyl)-3-(2-methoxy-4-nitrophenyl)thiourea
PubChem CID127074411
Molecular FormulaC14H12ClN3O4S
Molecular Weight353.79 g/mol
Exact Mass353.02
IUPAC Name1-(5-chloro-2-hydroxyphenyl)-3-(2-methoxy-4-nitrophenyl)thiourea
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=S)Nc1cc(Cl)ccc1O
InChIInChI=1S/C14H12ClN3O4S/c1-22-13-7-9(18(20)21)3-4-10(13)16-14(23)17-11-6-8(15)2-5-12(11)19/h2-7,19H,1H3,(H2,16,17,23)
InChIKeyAVCPZWZCLMKAFF-UHFFFAOYSA-N
XLogP3.77
TPSA96.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.79
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'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-(5-fluoro-2-hydroxyphenyl)-3-(2-methoxy-4-nitrophenyl)thiourea
CID 168953654
1-(4-fluoro-2-hydroxyphenyl)-3-(2-methoxy-4-nitrophenyl)thiourea
CID 168953674
1-(5-chloro-2-methoxyphenyl)-3-(2-methoxy-4-nitrophenyl)urea
CID 108875488
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
CID 8604200
1-(4-bromo-2-fluorophenyl)-3-(2-methoxy-4-nitrophenyl)thiourea
CID 17300978
2-(2,4-dichlorophenoxy)-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]propanamide
CID 5188158
2-(4-chlorophenyl)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 2892197
1-(5-chloro-2-hydroxyphenyl)-3-(2-nitrophenyl)thiourea
CID 127594666
2-(2,4-dichlorophenoxy)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 2903084
2-(4-chloro-2-fluoroanilino)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 4786705
1-(2-methoxy-4-nitrophenyl)-3-[(2,4,5-trichlorophenyl)sulfonylamino]thiourea
CID 3360566
1-(4-bromo-2-chlorophenyl)-3-(2-methoxy-5-nitrophenyl)thiourea
CID 2204576

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-hydroxyphenyl)-3-(2-methoxy-4-nitrophenyl)thiourea?
The IUPAC name of 1-(5-chloro-2-hydroxyphenyl)-3-(2-methoxy-4-nitrophenyl)thiourea (CID 127074411) is 1-(5-chloro-2-hydroxyphenyl)-3-(2-methoxy-4-nitrophenyl)thiourea.
What is the SMILES notation for 1-(5-chloro-2-hydroxyphenyl)-3-(2-methoxy-4-nitrophenyl)thiourea?
The canonical SMILES for 1-(5-chloro-2-hydroxyphenyl)-3-(2-methoxy-4-nitrophenyl)thiourea is COc1cc([N+](=O)[O-])ccc1NC(=S)Nc1cc(Cl)ccc1O.
What is the InChIKey of 1-(5-chloro-2-hydroxyphenyl)-3-(2-methoxy-4-nitrophenyl)thiourea?
The InChIKey is AVCPZWZCLMKAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O4S/c1-22-13-7-9(18(20)21)3-4-10(13)16-14(23)17-11-6-8(15)2-5-12(11)19/h2-7,19H,1H3,(H2,16,17,23).
What are the key properties of 1-(5-chloro-2-hydroxyphenyl)-3-(2-methoxy-4-nitrophenyl)thiourea?
1-(5-chloro-2-hydroxyphenyl)-3-(2-methoxy-4-nitrophenyl)thiourea has a molecular weight of 353.79 g/mol, XLogP of 3.77, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-hydroxyphenyl)-3-(2-methoxy-4-nitrophenyl)thiourea is sourced from PubChem (CID 127074411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).