[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]thiourea

C14H12ClN3O3S — CID 169357129

IUPAC[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]thiourea
SMILESCc1cc(Oc2cc(NC(N)=S)cc([N+](=O)[O-])c2)ccc1Cl
InChIInChI=1S/C14H12ClN3O3S/c1-8-4-11(2-3-13(8)15)21-12-6-9(17-14(16)22)5-10(7-12)18(19)20/h2-7H,1H3,(H3,16,17,22)
InChIKeyCEBWQTRNOONGQR-UHFFFAOYSA-N
MW337.79 g/mol
LogP4.00
Rot. Bonds4

About [3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]thiourea

[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]thiourea (PubChem CID 169357129) has the molecular formula C14H12ClN3O3S and a molecular weight of 337.79 g/mol. Its IUPAC name is [3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]thiourea.

Molecular Properties

Compound Name[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]thiourea
PubChem CID169357129
Molecular FormulaC14H12ClN3O3S
Molecular Weight337.79 g/mol
Exact Mass337.03
IUPAC Name[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]thiourea
SMILESCc1cc(Oc2cc(NC(N)=S)cc([N+](=O)[O-])c2)ccc1Cl
InChIInChI=1S/C14H12ClN3O3S/c1-8-4-11(2-3-13(8)15)21-12-6-9(17-14(16)22)5-10(7-12)18(19)20/h2-7H,1H3,(H3,16,17,22)
InChIKeyCEBWQTRNOONGQR-UHFFFAOYSA-N
XLogP4.00
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.79
LogP ≤ 54.00
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

N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-3-(3,4-dichlorophenyl)-1H-pyrazole-5-carboxamide
CID 19513624
4-bromo-N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803332
N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19267669
1-[1-[3-(4-chloro-3-methylphenoxy)-5-nitroanilino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19505016
N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-[(4-iodophenoxy)methyl]furan-2-carboxamide
CID 19440040
5-[(4-chloro-3-methylphenoxy)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19417043
N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-methyl-1,3-diphenylpyrazole-4-carboxamide
CID 19473415
N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
CID 19463115
N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19416312
N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide
CID 19273457
N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-(2,3-dihydro-1H-inden-5-yloxymethyl)furan-2-carboxamide
CID 19458932
[3-(3-chloro-4-fluorophenoxy)-5-nitrophenyl]hydrazine
CID 80921755

Frequently Asked Questions

What is the IUPAC name of [3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]thiourea?
The IUPAC name of [3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]thiourea (CID 169357129) is [3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]thiourea.
What is the SMILES notation for [3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]thiourea?
The canonical SMILES for [3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]thiourea is Cc1cc(Oc2cc(NC(N)=S)cc([N+](=O)[O-])c2)ccc1Cl.
What is the InChIKey of [3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]thiourea?
The InChIKey is CEBWQTRNOONGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O3S/c1-8-4-11(2-3-13(8)15)21-12-6-9(17-14(16)22)5-10(7-12)18(19)20/h2-7H,1H3,(H3,16,17,22).
What are the key properties of [3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]thiourea?
[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]thiourea has a molecular weight of 337.79 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]thiourea is sourced from PubChem (CID 169357129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).