1-(2-chloroanilino)-3-(2-methoxyethyl)thiourea

C10H14ClN3OS — CID 2382535

IUPAC1-(2-chloroanilino)-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)NNc1ccccc1Cl
InChIInChI=1S/C10H14ClN3OS/c1-15-7-6-12-10(16)14-13-9-5-3-2-4-8(9)11/h2-5,13H,6-7H2,1H3,(H2,12,14,16)
InChIKeyKODMIAUVUUWKEV-UHFFFAOYSA-N
MW259.76 g/mol
LogP1.78
Rot. Bonds5

About 1-(2-chloroanilino)-3-(2-methoxyethyl)thiourea

1-(2-chloroanilino)-3-(2-methoxyethyl)thiourea (PubChem CID 2382535) has the molecular formula C10H14ClN3OS and a molecular weight of 259.76 g/mol. Its IUPAC name is 1-(2-chloroanilino)-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-(2-chloroanilino)-3-(2-methoxyethyl)thiourea
PubChem CID2382535
Molecular FormulaC10H14ClN3OS
Molecular Weight259.76 g/mol
Exact Mass259.05
IUPAC Name1-(2-chloroanilino)-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)NNc1ccccc1Cl
InChIInChI=1S/C10H14ClN3OS/c1-15-7-6-12-10(16)14-13-9-5-3-2-4-8(9)11/h2-5,13H,6-7H2,1H3,(H2,12,14,16)
InChIKeyKODMIAUVUUWKEV-UHFFFAOYSA-N
XLogP1.78
TPSA45.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.76
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-Chloroanilino)-3-prop-2-enylthiourea
CID 2404049
1-(4-Chlorophenyl)-4-methylthiosemicarbazide
CID 3031798
1-(2-Morpholin-4-ylethyl)-3-(2,4,6-trichloroanilino)thiourea
CID 2448714
1-(2,4-Difluoroanilino)-3-(2-methoxyethyl)thiourea
CID 8657940
1-(4-Fluoroanilino)-3-(2-methoxyethyl)thiourea
CID 8669173
1-(2-Chlorophenyl)-3-(2-methoxyethyl)thiourea
CID 2292238
1-(2-Methoxyethyl)-3-(2,4,6-trichloroanilino)thiourea
CID 2380779
1-(Oxolan-2-ylmethyl)-3-(2,4,6-trichloroanilino)thiourea
CID 3986728
Hydrazinecarbothioamide,2-(2-chlorophenyl)-N-methyl-
CID 4643719
1-(2-Chloroanilino)-3-(2-methylprop-2-enyl)thiourea
CID 7942765
Hydrazinecarbothioamide, 2-(4-chlorophenyl)-N-(2-methyl-2-propenyl)-
CID 8656021
N-(2-methoxyethyl)-2-phenylhydrazinecarbothioamide
CID 5296396

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroanilino)-3-(2-methoxyethyl)thiourea?
The IUPAC name of 1-(2-chloroanilino)-3-(2-methoxyethyl)thiourea (CID 2382535) is 1-(2-chloroanilino)-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-(2-chloroanilino)-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-(2-chloroanilino)-3-(2-methoxyethyl)thiourea is COCCNC(=S)NNc1ccccc1Cl.
What is the InChIKey of 1-(2-chloroanilino)-3-(2-methoxyethyl)thiourea?
The InChIKey is KODMIAUVUUWKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3OS/c1-15-7-6-12-10(16)14-13-9-5-3-2-4-8(9)11/h2-5,13H,6-7H2,1H3,(H2,12,14,16).
What are the key properties of 1-(2-chloroanilino)-3-(2-methoxyethyl)thiourea?
1-(2-chloroanilino)-3-(2-methoxyethyl)thiourea has a molecular weight of 259.76 g/mol, XLogP of 1.78, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroanilino)-3-(2-methoxyethyl)thiourea is sourced from PubChem (CID 2382535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).