1-anilino-3-ethylthiourea

C9H13N3S — CID 2731067

IUPAC1-anilino-3-ethylthiourea
SMILESCCNC(=S)NNc1ccccc1
InChIInChI=1S/C9H13N3S/c1-2-10-9(13)12-11-8-6-4-3-5-7-8/h3-7,11H,2H2,1H3,(H2,10,12,13)
InChIKeyDPELBGAJWVGUJS-UHFFFAOYSA-N
MW195.29 g/mol
LogP1.50
Rot. Bonds3

About 1-anilino-3-ethylthiourea

1-anilino-3-ethylthiourea (PubChem CID 2731067) has the molecular formula C9H13N3S and a molecular weight of 195.29 g/mol. Its IUPAC name is 1-anilino-3-ethylthiourea.

Molecular Properties

Compound Name1-anilino-3-ethylthiourea
PubChem CID2731067
Molecular FormulaC9H13N3S
Molecular Weight195.29 g/mol
Exact Mass195.08
IUPAC Name1-anilino-3-ethylthiourea
SMILESCCNC(=S)NNc1ccccc1
InChIInChI=1S/C9H13N3S/c1-2-10-9(13)12-11-8-6-4-3-5-7-8/h3-7,11H,2H2,1H3,(H2,10,12,13)
InChIKeyDPELBGAJWVGUJS-UHFFFAOYSA-N
XLogP1.50
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 51.50
H-Bond Donors ≤ 53
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-anilino-3-ethylthiourea?
The IUPAC name of 1-anilino-3-ethylthiourea (CID 2731067) is 1-anilino-3-ethylthiourea.
What is the SMILES notation for 1-anilino-3-ethylthiourea?
The canonical SMILES for 1-anilino-3-ethylthiourea is CCNC(=S)NNc1ccccc1.
What is the InChIKey of 1-anilino-3-ethylthiourea?
The InChIKey is DPELBGAJWVGUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3S/c1-2-10-9(13)12-11-8-6-4-3-5-7-8/h3-7,11H,2H2,1H3,(H2,10,12,13).
What are the key properties of 1-anilino-3-ethylthiourea?
1-anilino-3-ethylthiourea has a molecular weight of 195.29 g/mol, XLogP of 1.50, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anilino-3-ethylthiourea is sourced from PubChem (CID 2731067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).