1-[[2-(3-methylanilino)acetyl]amino]-3-phenylthiourea

C16H18N4OS — CID 788634

IUPAC1-[[2-(3-methylanilino)acetyl]amino]-3-phenylthiourea
SMILESCc1cccc(NCC(=O)NNC(=S)Nc2ccccc2)c1
InChIInChI=1S/C16H18N4OS/c1-12-6-5-9-14(10-12)17-11-15(21)19-20-16(22)18-13-7-3-2-4-8-13/h2-10,17H,11H2,1H3,(H,19,21)(H2,18,20,22)
InChIKeyGPHVZLQVSOUYKD-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.42
Rot. Bonds4

About 1-[[2-(3-methylanilino)acetyl]amino]-3-phenylthiourea

1-[[2-(3-methylanilino)acetyl]amino]-3-phenylthiourea (PubChem CID 788634) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is 1-[[2-(3-methylanilino)acetyl]amino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[[2-(3-methylanilino)acetyl]amino]-3-phenylthiourea
PubChem CID788634
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC Name1-[[2-(3-methylanilino)acetyl]amino]-3-phenylthiourea
SMILESCc1cccc(NCC(=O)NNC(=S)Nc2ccccc2)c1
InChIInChI=1S/C16H18N4OS/c1-12-6-5-9-14(10-12)17-11-15(21)19-20-16(22)18-13-7-3-2-4-8-13/h2-10,17H,11H2,1H3,(H,19,21)(H2,18,20,22)
InChIKeyGPHVZLQVSOUYKD-UHFFFAOYSA-N
XLogP2.42
TPSA65.19 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.42
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-(3-methylanilino)acetyl]amino]-3-phenylthiourea?
The IUPAC name of 1-[[2-(3-methylanilino)acetyl]amino]-3-phenylthiourea (CID 788634) is 1-[[2-(3-methylanilino)acetyl]amino]-3-phenylthiourea.
What is the SMILES notation for 1-[[2-(3-methylanilino)acetyl]amino]-3-phenylthiourea?
The canonical SMILES for 1-[[2-(3-methylanilino)acetyl]amino]-3-phenylthiourea is Cc1cccc(NCC(=O)NNC(=S)Nc2ccccc2)c1.
What is the InChIKey of 1-[[2-(3-methylanilino)acetyl]amino]-3-phenylthiourea?
The InChIKey is GPHVZLQVSOUYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4OS/c1-12-6-5-9-14(10-12)17-11-15(21)19-20-16(22)18-13-7-3-2-4-8-13/h2-10,17H,11H2,1H3,(H,19,21)(H2,18,20,22).
What are the key properties of 1-[[2-(3-methylanilino)acetyl]amino]-3-phenylthiourea?
1-[[2-(3-methylanilino)acetyl]amino]-3-phenylthiourea has a molecular weight of 314.41 g/mol, XLogP of 2.42, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-methylanilino)acetyl]amino]-3-phenylthiourea is sourced from PubChem (CID 788634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).