1-amino-1-ethyl-3-(4-fluorophenyl)thiourea

C9H12FN3S — CID 2363284

IUPAC1-amino-1-ethyl-3-(4-fluorophenyl)thiourea
SMILESCCN(N)C(=S)Nc1ccc(F)cc1
InChIInChI=1S/C9H12FN3S/c1-2-13(11)9(14)12-8-5-3-7(10)4-6-8/h3-6H,2,11H2,1H3,(H,12,14)
InChIKeyGIIOAQMDRGROTR-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.72
Rot. Bonds2

About 1-amino-1-ethyl-3-(4-fluorophenyl)thiourea

1-amino-1-ethyl-3-(4-fluorophenyl)thiourea (PubChem CID 2363284) has the molecular formula C9H12FN3S and a molecular weight of 213.28 g/mol. Its IUPAC name is 1-amino-1-ethyl-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-amino-1-ethyl-3-(4-fluorophenyl)thiourea
PubChem CID2363284
Molecular FormulaC9H12FN3S
Molecular Weight213.28 g/mol
Exact Mass213.07
IUPAC Name1-amino-1-ethyl-3-(4-fluorophenyl)thiourea
SMILESCCN(N)C(=S)Nc1ccc(F)cc1
InChIInChI=1S/C9H12FN3S/c1-2-13(11)9(14)12-8-5-3-7(10)4-6-8/h3-6H,2,11H2,1H3,(H,12,14)
InChIKeyGIIOAQMDRGROTR-UHFFFAOYSA-N
XLogP1.72
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-Allyl-3-phenyl-2-thiourea
CID 1549745
Hydrazinecarbothioamide, N-phenyl-
CID 730679
1-Methyl-3-phenylthiourea
CID 698294
(2,4-Difluorophenyl)thiourea
CID 2734207
Thiourea, N-ethyl-N-phenyl-
CID 825369
4-Fluorophenylthiourea
CID 693061
1-Methyl-1-phenylthiourea
CID 723631
1-(p-(Dimethylamino)phenyl)thiourea
CID 2758514
1-Phenyl-3-propyl-2-thiourea
CID 2760408
1,3-Bis(2-fluorophenyl)-2-thiourea
CID 714569
(3-Fluorophenyl)thiourea
CID 2734799
Thiourea, N-ethyl-N'-phenyl-
CID 2063659

Frequently Asked Questions

What is the IUPAC name of 1-amino-1-ethyl-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-amino-1-ethyl-3-(4-fluorophenyl)thiourea (CID 2363284) is 1-amino-1-ethyl-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-amino-1-ethyl-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-amino-1-ethyl-3-(4-fluorophenyl)thiourea is CCN(N)C(=S)Nc1ccc(F)cc1.
What is the InChIKey of 1-amino-1-ethyl-3-(4-fluorophenyl)thiourea?
The InChIKey is GIIOAQMDRGROTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FN3S/c1-2-13(11)9(14)12-8-5-3-7(10)4-6-8/h3-6H,2,11H2,1H3,(H,12,14).
What are the key properties of 1-amino-1-ethyl-3-(4-fluorophenyl)thiourea?
1-amino-1-ethyl-3-(4-fluorophenyl)thiourea has a molecular weight of 213.28 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-ethyl-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 2363284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).