1-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-(2-methoxyethyl)thiourea

C13H17Cl2N3O2S2 — CID 2208098

IUPAC1-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)NNC(=O)CSCc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H17Cl2N3O2S2/c1-20-5-4-16-13(21)18-17-12(19)8-22-7-9-2-3-10(14)6-11(9)15/h2-3,6H,4-5,7-8H2,1H3,(H,17,19)(H2,16,18,21)
InChIKeyNSBIWSDSSWHAHV-UHFFFAOYSA-N
MW382.34 g/mol
LogP2.37
Rot. Bonds7

About 1-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-(2-methoxyethyl)thiourea

1-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-(2-methoxyethyl)thiourea (PubChem CID 2208098) has the molecular formula C13H17Cl2N3O2S2 and a molecular weight of 382.34 g/mol. Its IUPAC name is 1-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-(2-methoxyethyl)thiourea
PubChem CID2208098
Molecular FormulaC13H17Cl2N3O2S2
Molecular Weight382.34 g/mol
Exact Mass381.01
IUPAC Name1-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)NNC(=O)CSCc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H17Cl2N3O2S2/c1-20-5-4-16-13(21)18-17-12(19)8-22-7-9-2-3-10(14)6-11(9)15/h2-3,6H,4-5,7-8H2,1H3,(H,17,19)(H2,16,18,21)
InChIKeyNSBIWSDSSWHAHV-UHFFFAOYSA-N
XLogP2.37
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

N1-methyl-2-{2-[(2,6-dichlorobenzyl)thio]acetyl}hydrazine-1-carbothioamide
CID 2803384
1-Acetamido-3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]ethenyl]thiourea
CID 4583896
1-[[2-[(2-Chlorophenyl)methylsulfanyl]acetyl]amino]-3-methylthiourea
CID 5061831
2-Acetyl-N-[(E)-2-[(2,4-dichlorobenzyl)sulfonyl]-2-(2,4-dichlorophenyl)ethenyl]hydrazinecarbothioamide
CID 6156442
1-[[2-[(2-Chlorophenyl)methylsulfanyl]acetyl]amino]-3-(3-methylbutyl)thiourea
CID 9150039
1-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-3-(3-methoxypropyl)-1-methylthiourea
CID 9328979
1-Tert-butyl-3-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]thiourea
CID 9425788
1-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9477702
1-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9477705
1-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9477760
1-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9477763
1-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9478013

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-(2-methoxyethyl)thiourea?
The IUPAC name of 1-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-(2-methoxyethyl)thiourea (CID 2208098) is 1-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-(2-methoxyethyl)thiourea is COCCNC(=S)NNC(=O)CSCc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-(2-methoxyethyl)thiourea?
The InChIKey is NSBIWSDSSWHAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2N3O2S2/c1-20-5-4-16-13(21)18-17-12(19)8-22-7-9-2-3-10(14)6-11(9)15/h2-3,6H,4-5,7-8H2,1H3,(H,17,19)(H2,16,18,21).
What are the key properties of 1-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-(2-methoxyethyl)thiourea?
1-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-(2-methoxyethyl)thiourea has a molecular weight of 382.34 g/mol, XLogP of 2.37, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-(2-methoxyethyl)thiourea is sourced from PubChem (CID 2208098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).