1-(3-chlorophenyl)-3-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]thiourea

C12H13ClN4O2S2 — CID 9088038

IUPAC1-(3-chlorophenyl)-3-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]thiourea
SMILESO=C(CN1CCSC1=O)NNC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C12H13ClN4O2S2/c13-8-2-1-3-9(6-8)14-11(20)16-15-10(18)7-17-4-5-21-12(17)19/h1-3,6H,4-5,7H2,(H,15,18)(H2,14,16,20)
InChIKeyQMXANUMUFIHOTO-UHFFFAOYSA-N
MW344.85 g/mol
LogP1.83
Rot. Bonds3

About 1-(3-chlorophenyl)-3-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]thiourea

1-(3-chlorophenyl)-3-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]thiourea (PubChem CID 9088038) has the molecular formula C12H13ClN4O2S2 and a molecular weight of 344.85 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]thiourea
PubChem CID9088038
Molecular FormulaC12H13ClN4O2S2
Molecular Weight344.85 g/mol
Exact Mass344.02
IUPAC Name1-(3-chlorophenyl)-3-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]thiourea
SMILESO=C(CN1CCSC1=O)NNC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C12H13ClN4O2S2/c13-8-2-1-3-9(6-8)14-11(20)16-15-10(18)7-17-4-5-21-12(17)19/h1-3,6H,4-5,7H2,(H,15,18)(H2,14,16,20)
InChIKeyQMXANUMUFIHOTO-UHFFFAOYSA-N
XLogP1.83
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.85
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-(3-chlorophenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 17487300
1-[[4-(4-acetylpiperazin-1-yl)-4-oxobutanoyl]amino]-3-(3-chlorophenyl)thiourea
CID 9376723
N-methyl-3-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]benzamide
CID 18146222
1-(3-chlorophenyl)-3-[[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]thiourea
CID 9376927
1-(3-chlorophenyl)-3-(3-phenylpropanoylamino)thiourea
CID 9480196
1-(3-chlorophenyl)-3-[[2-(3-fluorophenyl)acetyl]amino]thiourea
CID 9480319
4-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]benzamide
CID 9076240
1-(3-chlorophenyl)-3-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]thiourea
CID 9376944
2-(2-oxo-1,3-thiazolidin-3-yl)-N-(4-phenylphenyl)acetamide
CID 9075405
2-[2-[2-[(3-chlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 25103982
1-(3-chlorophenyl)-3-[3-(2-fluorophenyl)propanoylamino]thiourea
CID 9428355
N-[(3-chlorophenyl)methyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 17400594

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]thiourea?
The IUPAC name of 1-(3-chlorophenyl)-3-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]thiourea (CID 9088038) is 1-(3-chlorophenyl)-3-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]thiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]thiourea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]thiourea is O=C(CN1CCSC1=O)NNC(=S)Nc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]thiourea?
The InChIKey is QMXANUMUFIHOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O2S2/c13-8-2-1-3-9(6-8)14-11(20)16-15-10(18)7-17-4-5-21-12(17)19/h1-3,6H,4-5,7H2,(H,15,18)(H2,14,16,20).
What are the key properties of 1-(3-chlorophenyl)-3-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]thiourea?
1-(3-chlorophenyl)-3-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]thiourea has a molecular weight of 344.85 g/mol, XLogP of 1.83, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]thiourea is sourced from PubChem (CID 9088038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).