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

C11H14ClN5O3S2 — CID 8654300

IUPAC1-(2-chloro-5-nitrophenyl)-3-(2-methoxyethylcarbamothioylamino)thiourea
SMILESCOCCNC(=S)NNC(=S)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C11H14ClN5O3S2/c1-20-5-4-13-10(21)15-16-11(22)14-9-6-7(17(18)19)2-3-8(9)12/h2-3,6H,4-5H2,1H3,(H2,13,15,21)(H2,14,16,22)
InChIKeyHDZHXFDATQXYAQ-UHFFFAOYSA-N
MW363.85 g/mol
LogP1.56
Rot. Bonds5

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

1-(2-chloro-5-nitrophenyl)-3-(2-methoxyethylcarbamothioylamino)thiourea (PubChem CID 8654300) has the molecular formula C11H14ClN5O3S2 and a molecular weight of 363.85 g/mol. Its IUPAC name is 1-(2-chloro-5-nitrophenyl)-3-(2-methoxyethylcarbamothioylamino)thiourea.

Molecular Properties

Compound Name1-(2-chloro-5-nitrophenyl)-3-(2-methoxyethylcarbamothioylamino)thiourea
PubChem CID8654300
Molecular FormulaC11H14ClN5O3S2
Molecular Weight363.85 g/mol
Exact Mass363.02
IUPAC Name1-(2-chloro-5-nitrophenyl)-3-(2-methoxyethylcarbamothioylamino)thiourea
SMILESCOCCNC(=S)NNC(=S)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C11H14ClN5O3S2/c1-20-5-4-13-10(21)15-16-11(22)14-9-6-7(17(18)19)2-3-8(9)12/h2-3,6H,4-5H2,1H3,(H2,13,15,21)(H2,14,16,22)
InChIKeyHDZHXFDATQXYAQ-UHFFFAOYSA-N
XLogP1.56
TPSA100.49 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

1-(2-chloro-5-nitrophenyl)-3-(3-methoxypropyl)thiourea
CID 8668454
1-acetamido-3-(2-chloro-5-nitrophenyl)thiourea
CID 7942937
N'-(2-chloro-5-nitrophenyl)-N-(3-methoxypropyl)oxamide
CID 108506355
1-(3-butoxypropyl)-3-(2-chloro-5-nitrophenyl)thiourea
CID 8624726
1-[(4-chlorobenzoyl)amino]-3-(2-chloro-5-nitrophenyl)thiourea
CID 8668718
1-(2-chloro-5-nitrophenyl)-3-(3,5-dimethylanilino)thiourea
CID 8786441
1-[(3-chlorobenzoyl)amino]-3-(2-chloro-5-nitrophenyl)thiourea
CID 8730969
1-(2-chloro-5-nitrophenyl)-3-[3-(furan-2-ylmethoxy)propyl]thiourea
CID 8563965
N-[(2-chloro-5-nitrophenyl)carbamothioyl]-4-methylbenzamide
CID 801902
1-[(5-chloro-2-hydroxybenzoyl)amino]-3-(2-chloro-5-nitrophenyl)thiourea
CID 9096982
1-(2-chloro-5-nitrophenyl)-3-(4-methylphenyl)thiourea
CID 17283738
1-[(2-chloro-5-nitrobenzoyl)amino]-3-pentylthiourea
CID 9220382

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-nitrophenyl)-3-(2-methoxyethylcarbamothioylamino)thiourea?
The IUPAC name of 1-(2-chloro-5-nitrophenyl)-3-(2-methoxyethylcarbamothioylamino)thiourea (CID 8654300) is 1-(2-chloro-5-nitrophenyl)-3-(2-methoxyethylcarbamothioylamino)thiourea.
What is the SMILES notation for 1-(2-chloro-5-nitrophenyl)-3-(2-methoxyethylcarbamothioylamino)thiourea?
The canonical SMILES for 1-(2-chloro-5-nitrophenyl)-3-(2-methoxyethylcarbamothioylamino)thiourea is COCCNC(=S)NNC(=S)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 1-(2-chloro-5-nitrophenyl)-3-(2-methoxyethylcarbamothioylamino)thiourea?
The InChIKey is HDZHXFDATQXYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN5O3S2/c1-20-5-4-13-10(21)15-16-11(22)14-9-6-7(17(18)19)2-3-8(9)12/h2-3,6H,4-5H2,1H3,(H2,13,15,21)(H2,14,16,22).
What are the key properties of 1-(2-chloro-5-nitrophenyl)-3-(2-methoxyethylcarbamothioylamino)thiourea?
1-(2-chloro-5-nitrophenyl)-3-(2-methoxyethylcarbamothioylamino)thiourea has a molecular weight of 363.85 g/mol, XLogP of 1.56, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-nitrophenyl)-3-(2-methoxyethylcarbamothioylamino)thiourea is sourced from PubChem (CID 8654300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).