1-benzyl-3-[[2-(4-chloroanilino)acetyl]amino]thiourea

C16H17ClN4OS — CID 3145862

IUPAC1-benzyl-3-[[2-(4-chloroanilino)acetyl]amino]thiourea
SMILESO=C(CNc1ccc(Cl)cc1)NNC(=S)NCc1ccccc1
InChIInChI=1S/C16H17ClN4OS/c17-13-6-8-14(9-7-13)18-11-15(22)20-21-16(23)19-10-12-4-2-1-3-5-12/h1-9,18H,10-11H2,(H,20,22)(H2,19,21,23)
InChIKeyKSAAXJRGUIEHCC-UHFFFAOYSA-N
MW348.86 g/mol
LogP2.45
Rot. Bonds5

About 1-benzyl-3-[[2-(4-chloroanilino)acetyl]amino]thiourea

1-benzyl-3-[[2-(4-chloroanilino)acetyl]amino]thiourea (PubChem CID 3145862) has the molecular formula C16H17ClN4OS and a molecular weight of 348.86 g/mol. Its IUPAC name is 1-benzyl-3-[[2-(4-chloroanilino)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[[2-(4-chloroanilino)acetyl]amino]thiourea
PubChem CID3145862
Molecular FormulaC16H17ClN4OS
Molecular Weight348.86 g/mol
Exact Mass348.08
IUPAC Name1-benzyl-3-[[2-(4-chloroanilino)acetyl]amino]thiourea
SMILESO=C(CNc1ccc(Cl)cc1)NNC(=S)NCc1ccccc1
InChIInChI=1S/C16H17ClN4OS/c17-13-6-8-14(9-7-13)18-11-15(22)20-21-16(23)19-10-12-4-2-1-3-5-12/h1-9,18H,10-11H2,(H,20,22)(H2,19,21,23)
InChIKeyKSAAXJRGUIEHCC-UHFFFAOYSA-N
XLogP2.45
TPSA65.19 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.86
LogP ≤ 52.45
H-Bond Donors ≤ 54
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-benzyl-3-[[2-(4-chloroanilino)acetyl]amino]thiourea?
The IUPAC name of 1-benzyl-3-[[2-(4-chloroanilino)acetyl]amino]thiourea (CID 3145862) is 1-benzyl-3-[[2-(4-chloroanilino)acetyl]amino]thiourea.
What is the SMILES notation for 1-benzyl-3-[[2-(4-chloroanilino)acetyl]amino]thiourea?
The canonical SMILES for 1-benzyl-3-[[2-(4-chloroanilino)acetyl]amino]thiourea is O=C(CNc1ccc(Cl)cc1)NNC(=S)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-[[2-(4-chloroanilino)acetyl]amino]thiourea?
The InChIKey is KSAAXJRGUIEHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4OS/c17-13-6-8-14(9-7-13)18-11-15(22)20-21-16(23)19-10-12-4-2-1-3-5-12/h1-9,18H,10-11H2,(H,20,22)(H2,19,21,23).
What are the key properties of 1-benzyl-3-[[2-(4-chloroanilino)acetyl]amino]thiourea?
1-benzyl-3-[[2-(4-chloroanilino)acetyl]amino]thiourea has a molecular weight of 348.86 g/mol, XLogP of 2.45, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[2-(4-chloroanilino)acetyl]amino]thiourea is sourced from PubChem (CID 3145862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).