1-(2,4-dichlorophenyl)-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea

C14H14Cl2N4OS — CID 2325818

IUPAC1-(2,4-dichlorophenyl)-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea
SMILESCn1cccc1CC(=O)NNC(=S)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H14Cl2N4OS/c1-20-6-2-3-10(20)8-13(21)18-19-14(22)17-12-5-4-9(15)7-11(12)16/h2-7H,8H2,1H3,(H,18,21)(H2,17,19,22)
InChIKeyFPVBGMRDDZLHFB-UHFFFAOYSA-N
MW357.27 g/mol
LogP2.89
Rot. Bonds3

About 1-(2,4-dichlorophenyl)-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea

1-(2,4-dichlorophenyl)-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea (PubChem CID 2325818) has the molecular formula C14H14Cl2N4OS and a molecular weight of 357.27 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea
PubChem CID2325818
Molecular FormulaC14H14Cl2N4OS
Molecular Weight357.27 g/mol
Exact Mass356.03
IUPAC Name1-(2,4-dichlorophenyl)-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea
SMILESCn1cccc1CC(=O)NNC(=S)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H14Cl2N4OS/c1-20-6-2-3-10(20)8-13(21)18-19-14(22)17-12-5-4-9(15)7-11(12)16/h2-7H,8H2,1H3,(H,18,21)(H2,17,19,22)
InChIKeyFPVBGMRDDZLHFB-UHFFFAOYSA-N
XLogP2.89
TPSA58.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.27
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea?
The IUPAC name of 1-(2,4-dichlorophenyl)-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea (CID 2325818) is 1-(2,4-dichlorophenyl)-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea?
The canonical SMILES for 1-(2,4-dichlorophenyl)-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea is Cn1cccc1CC(=O)NNC(=S)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichlorophenyl)-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea?
The InChIKey is FPVBGMRDDZLHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N4OS/c1-20-6-2-3-10(20)8-13(21)18-19-14(22)17-12-5-4-9(15)7-11(12)16/h2-7H,8H2,1H3,(H,18,21)(H2,17,19,22).
What are the key properties of 1-(2,4-dichlorophenyl)-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea?
1-(2,4-dichlorophenyl)-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea has a molecular weight of 357.27 g/mol, XLogP of 2.89, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea is sourced from PubChem (CID 2325818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).