1-(2-chloro-5-nitrophenyl)-3-(3-methoxypropyl)thiourea

C11H14ClN3O3S — CID 8668454

IUPAC1-(2-chloro-5-nitrophenyl)-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C11H14ClN3O3S/c1-18-6-2-5-13-11(19)14-10-7-8(15(16)17)3-4-9(10)12/h3-4,7H,2,5-6H2,1H3,(H2,13,14,19)
InChIKeyAGOVWVXLBJNEHV-UHFFFAOYSA-N
MW303.77 g/mol
LogP2.57
Rot. Bonds6

About 1-(2-chloro-5-nitrophenyl)-3-(3-methoxypropyl)thiourea

1-(2-chloro-5-nitrophenyl)-3-(3-methoxypropyl)thiourea (PubChem CID 8668454) has the molecular formula C11H14ClN3O3S and a molecular weight of 303.77 g/mol. Its IUPAC name is 1-(2-chloro-5-nitrophenyl)-3-(3-methoxypropyl)thiourea.

Molecular Properties

Compound Name1-(2-chloro-5-nitrophenyl)-3-(3-methoxypropyl)thiourea
PubChem CID8668454
Molecular FormulaC11H14ClN3O3S
Molecular Weight303.77 g/mol
Exact Mass303.04
IUPAC Name1-(2-chloro-5-nitrophenyl)-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C11H14ClN3O3S/c1-18-6-2-5-13-11(19)14-10-7-8(15(16)17)3-4-9(10)12/h3-4,7H,2,5-6H2,1H3,(H2,13,14,19)
InChIKeyAGOVWVXLBJNEHV-UHFFFAOYSA-N
XLogP2.57
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.77
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N'-(2-chloro-5-nitrophenyl)-N-(3-methoxypropyl)oxamide
CID 108506355
1-(2-chloro-5-nitrophenyl)-3-(2-methoxyethylcarbamothioylamino)thiourea
CID 8654300
1-(3-butoxypropyl)-3-(2-chloro-5-nitrophenyl)thiourea
CID 8624726
1-(3-methoxypropyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea
CID 19687567
1-(3-methoxypropyl)-3-(4-nitrophenyl)thiourea
CID 8624584
1-(2-chloro-5-nitrophenyl)-3-[3-(furan-2-ylmethoxy)propyl]thiourea
CID 8563965
2-chloro-N-(4-methoxybutyl)-5-nitrobenzamide
CID 60789022
1-butyl-3-(2-methyl-5-nitrophenyl)thiourea
CID 2346110
N-[(2-chloro-5-nitrophenyl)carbamothioyl]-4-methylbenzamide
CID 801902
1-acetamido-3-(2-chloro-5-nitrophenyl)thiourea
CID 7942937
N-[(2-chloro-5-nitrophenyl)carbamothioyl]dodecanamide
CID 3265866
1-(2-chloro-5-nitrophenyl)-3-[3-(2,6-dimethylphenoxy)propyl]urea
CID 108881637

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-nitrophenyl)-3-(3-methoxypropyl)thiourea?
The IUPAC name of 1-(2-chloro-5-nitrophenyl)-3-(3-methoxypropyl)thiourea (CID 8668454) is 1-(2-chloro-5-nitrophenyl)-3-(3-methoxypropyl)thiourea.
What is the SMILES notation for 1-(2-chloro-5-nitrophenyl)-3-(3-methoxypropyl)thiourea?
The canonical SMILES for 1-(2-chloro-5-nitrophenyl)-3-(3-methoxypropyl)thiourea is COCCCNC(=S)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 1-(2-chloro-5-nitrophenyl)-3-(3-methoxypropyl)thiourea?
The InChIKey is AGOVWVXLBJNEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O3S/c1-18-6-2-5-13-11(19)14-10-7-8(15(16)17)3-4-9(10)12/h3-4,7H,2,5-6H2,1H3,(H2,13,14,19).
What are the key properties of 1-(2-chloro-5-nitrophenyl)-3-(3-methoxypropyl)thiourea?
1-(2-chloro-5-nitrophenyl)-3-(3-methoxypropyl)thiourea has a molecular weight of 303.77 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-nitrophenyl)-3-(3-methoxypropyl)thiourea is sourced from PubChem (CID 8668454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).