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

C9H12FN3S — CID 134112981

IUPAC1-amino-1-ethyl-3-(3-fluorophenyl)thiourea
SMILESCCN(N)C(=S)Nc1cccc(F)c1
InChIInChI=1S/C9H12FN3S/c1-2-13(11)9(14)12-8-5-3-4-7(10)6-8/h3-6H,2,11H2,1H3,(H,12,14)
InChIKeyRTSDLDMNAHQESI-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.72
Rot. Bonds2

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

1-amino-1-ethyl-3-(3-fluorophenyl)thiourea (PubChem CID 134112981) has the molecular formula C9H12FN3S and a molecular weight of 213.28 g/mol. Its IUPAC name is 1-amino-1-ethyl-3-(3-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-amino-1-ethyl-3-(3-fluorophenyl)thiourea
PubChem CID134112981
Molecular FormulaC9H12FN3S
Molecular Weight213.28 g/mol
Exact Mass213.07
IUPAC Name1-amino-1-ethyl-3-(3-fluorophenyl)thiourea
SMILESCCN(N)C(=S)Nc1cccc(F)c1
InChIInChI=1S/C9H12FN3S/c1-2-13(11)9(14)12-8-5-3-4-7(10)6-8/h3-6H,2,11H2,1H3,(H,12,14)
InChIKeyRTSDLDMNAHQESI-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

3-(3-fluorophenyl)-1,1-dihexylthiourea
CID 19653368
1-ethyl-3-(3-fluorophenyl)-1-methylurea
CID 115603508
1-[2-(diethylamino)ethyl]-3-(3-fluorophenyl)urea
CID 44755798
1-amino-3-(3-ethylphenyl)-1-methylthiourea
CID 86133314
1-[4-(diethylamino)-2-methylphenyl]-3-(3-fluorophenyl)urea
CID 108894002
1-[(2S)-butan-2-yl]-3-(3-fluorophenyl)-1-methylurea
CID 52662031
N-ethyl-N'-(3-fluorophenyl)propanediamide
CID 67472700
2-[4-[2-(diethylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide
CID 8711138
2-[ethyl(2-methylprop-2-enyl)amino]-N-(3-fluorophenyl)acetamide
CID 78787752
2-(aminomethyl)-N-(3-fluorophenyl)-2-methylbutanamide
CID 114290174
2-(dimethylamino)-N,N-diethyl-5-[(3-fluorophenyl)carbamoylamino]benzamide
CID 42747819
(3-fluoroanilino)thiourea
CID 1482872

Frequently Asked Questions

What is the IUPAC name of 1-amino-1-ethyl-3-(3-fluorophenyl)thiourea?
The IUPAC name of 1-amino-1-ethyl-3-(3-fluorophenyl)thiourea (CID 134112981) is 1-amino-1-ethyl-3-(3-fluorophenyl)thiourea.
What is the SMILES notation for 1-amino-1-ethyl-3-(3-fluorophenyl)thiourea?
The canonical SMILES for 1-amino-1-ethyl-3-(3-fluorophenyl)thiourea is CCN(N)C(=S)Nc1cccc(F)c1.
What is the InChIKey of 1-amino-1-ethyl-3-(3-fluorophenyl)thiourea?
The InChIKey is RTSDLDMNAHQESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FN3S/c1-2-13(11)9(14)12-8-5-3-4-7(10)6-8/h3-6H,2,11H2,1H3,(H,12,14).
What are the key properties of 1-amino-1-ethyl-3-(3-fluorophenyl)thiourea?
1-amino-1-ethyl-3-(3-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-(3-fluorophenyl)thiourea is sourced from PubChem (CID 134112981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).