1-[[2-(2,5-dimethylanilino)acetyl]amino]-3-phenylthiourea

C17H20N4OS — CID 3131946

IUPAC1-[[2-(2,5-dimethylanilino)acetyl]amino]-3-phenylthiourea
SMILESCc1ccc(C)c(NCC(=O)NNC(=S)Nc2ccccc2)c1
InChIInChI=1S/C17H20N4OS/c1-12-8-9-13(2)15(10-12)18-11-16(22)20-21-17(23)19-14-6-4-3-5-7-14/h3-10,18H,11H2,1-2H3,(H,20,22)(H2,19,21,23)
InChIKeyNLAZRZKKNKYTRJ-UHFFFAOYSA-N
MW328.44 g/mol
LogP2.73
Rot. Bonds4

About 1-[[2-(2,5-dimethylanilino)acetyl]amino]-3-phenylthiourea

1-[[2-(2,5-dimethylanilino)acetyl]amino]-3-phenylthiourea (PubChem CID 3131946) has the molecular formula C17H20N4OS and a molecular weight of 328.44 g/mol. Its IUPAC name is 1-[[2-(2,5-dimethylanilino)acetyl]amino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[[2-(2,5-dimethylanilino)acetyl]amino]-3-phenylthiourea
PubChem CID3131946
Molecular FormulaC17H20N4OS
Molecular Weight328.44 g/mol
Exact Mass328.14
IUPAC Name1-[[2-(2,5-dimethylanilino)acetyl]amino]-3-phenylthiourea
SMILESCc1ccc(C)c(NCC(=O)NNC(=S)Nc2ccccc2)c1
InChIInChI=1S/C17H20N4OS/c1-12-8-9-13(2)15(10-12)18-11-16(22)20-21-17(23)19-14-6-4-3-5-7-14/h3-10,18H,11H2,1-2H3,(H,20,22)(H2,19,21,23)
InChIKeyNLAZRZKKNKYTRJ-UHFFFAOYSA-N
XLogP2.73
TPSA65.19 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 52.73
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-[[2-(2,5-dimethylanilino)acetyl]amino]-3-phenylthiourea?
The IUPAC name of 1-[[2-(2,5-dimethylanilino)acetyl]amino]-3-phenylthiourea (CID 3131946) is 1-[[2-(2,5-dimethylanilino)acetyl]amino]-3-phenylthiourea.
What is the SMILES notation for 1-[[2-(2,5-dimethylanilino)acetyl]amino]-3-phenylthiourea?
The canonical SMILES for 1-[[2-(2,5-dimethylanilino)acetyl]amino]-3-phenylthiourea is Cc1ccc(C)c(NCC(=O)NNC(=S)Nc2ccccc2)c1.
What is the InChIKey of 1-[[2-(2,5-dimethylanilino)acetyl]amino]-3-phenylthiourea?
The InChIKey is NLAZRZKKNKYTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4OS/c1-12-8-9-13(2)15(10-12)18-11-16(22)20-21-17(23)19-14-6-4-3-5-7-14/h3-10,18H,11H2,1-2H3,(H,20,22)(H2,19,21,23).
What are the key properties of 1-[[2-(2,5-dimethylanilino)acetyl]amino]-3-phenylthiourea?
1-[[2-(2,5-dimethylanilino)acetyl]amino]-3-phenylthiourea has a molecular weight of 328.44 g/mol, XLogP of 2.73, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2,5-dimethylanilino)acetyl]amino]-3-phenylthiourea is sourced from PubChem (CID 3131946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).