1-(diethylamino)-3-phenylthiourea

C11H17N3S — CID 816175

IUPAC1-(diethylamino)-3-phenylthiourea
SMILESCCN(CC)NC(=S)Nc1ccccc1
InChIInChI=1S/C11H17N3S/c1-3-14(4-2)13-11(15)12-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H2,12,13,15)
InChIKeyPSDUHDQDQBAANV-UHFFFAOYSA-N
MW223.35 g/mol
LogP2.23
Rot. Bonds4

About 1-(diethylamino)-3-phenylthiourea

1-(diethylamino)-3-phenylthiourea (PubChem CID 816175) has the molecular formula C11H17N3S and a molecular weight of 223.35 g/mol. Its IUPAC name is 1-(diethylamino)-3-phenylthiourea.

Molecular Properties

Compound Name1-(diethylamino)-3-phenylthiourea
PubChem CID816175
Molecular FormulaC11H17N3S
Molecular Weight223.35 g/mol
Exact Mass223.11
IUPAC Name1-(diethylamino)-3-phenylthiourea
SMILESCCN(CC)NC(=S)Nc1ccccc1
InChIInChI=1S/C11H17N3S/c1-3-14(4-2)13-11(15)12-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H2,12,13,15)
InChIKeyPSDUHDQDQBAANV-UHFFFAOYSA-N
XLogP2.23
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.35
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(diethylamino)-3-phenylthiourea?
The IUPAC name of 1-(diethylamino)-3-phenylthiourea (CID 816175) is 1-(diethylamino)-3-phenylthiourea.
What is the SMILES notation for 1-(diethylamino)-3-phenylthiourea?
The canonical SMILES for 1-(diethylamino)-3-phenylthiourea is CCN(CC)NC(=S)Nc1ccccc1.
What is the InChIKey of 1-(diethylamino)-3-phenylthiourea?
The InChIKey is PSDUHDQDQBAANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3S/c1-3-14(4-2)13-11(15)12-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H2,12,13,15).
What are the key properties of 1-(diethylamino)-3-phenylthiourea?
1-(diethylamino)-3-phenylthiourea has a molecular weight of 223.35 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethylamino)-3-phenylthiourea is sourced from PubChem (CID 816175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).