1-(3-aminophenyl)-3-ethylthiourea

C9H13N3S — CID 122416783

IUPAC1-(3-aminophenyl)-3-ethylthiourea
SMILESCCNC(=S)Nc1cccc(N)c1
InChIInChI=1S/C9H13N3S/c1-2-11-9(13)12-8-5-3-4-7(10)6-8/h3-6H,2,10H2,1H3,(H2,11,12,13)
InChIKeyCWZVSHDGFPOKGD-UHFFFAOYSA-N
MW195.29 g/mol
LogP1.58
Rot. Bonds2

About 1-(3-aminophenyl)-3-ethylthiourea

1-(3-aminophenyl)-3-ethylthiourea (PubChem CID 122416783) has the molecular formula C9H13N3S and a molecular weight of 195.29 g/mol. Its IUPAC name is 1-(3-aminophenyl)-3-ethylthiourea.

Molecular Properties

Compound Name1-(3-aminophenyl)-3-ethylthiourea
PubChem CID122416783
Molecular FormulaC9H13N3S
Molecular Weight195.29 g/mol
Exact Mass195.08
IUPAC Name1-(3-aminophenyl)-3-ethylthiourea
SMILESCCNC(=S)Nc1cccc(N)c1
InChIInChI=1S/C9H13N3S/c1-2-11-9(13)12-8-5-3-4-7(10)6-8/h3-6H,2,10H2,1H3,(H2,11,12,13)
InChIKeyCWZVSHDGFPOKGD-UHFFFAOYSA-N
XLogP1.58
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-chlorophenyl)-3-ethylthiourea
CID 872568
[3-(ethylcarbamothioylamino)phenyl]boronic acid
CID 46738731
1-(4-amino-3-hydroxyphenyl)-3-ethylthiourea
CID 166479239
1-(3-cyclohexylphenyl)-3-ethylthiourea
CID 142494199
3-[(3-aminophenyl)carbamoylamino]-N-ethylpropanamide
CID 113410713
1-(4-amino-3,5-dichlorophenyl)-3-ethylthiourea
CID 8625286
2-(3-aminoanilino)-N-ethylacetamide
CID 43566786
N-(3-aminophenyl)pent-2-enamide
CID 123923542
(2S)-N-(3-aminophenyl)-2-methylbutanamide
CID 40788840
1-ethyl-3-(4-fluoro-3-methylphenyl)thiourea
CID 115610649
N-(3-aminophenyl)acetamide;hydrate;hydrochloride
CID 91872080
1-(2,6-difluorophenyl)-3-ethylthiourea
CID 2368797

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)-3-ethylthiourea?
The IUPAC name of 1-(3-aminophenyl)-3-ethylthiourea (CID 122416783) is 1-(3-aminophenyl)-3-ethylthiourea.
What is the SMILES notation for 1-(3-aminophenyl)-3-ethylthiourea?
The canonical SMILES for 1-(3-aminophenyl)-3-ethylthiourea is CCNC(=S)Nc1cccc(N)c1.
What is the InChIKey of 1-(3-aminophenyl)-3-ethylthiourea?
The InChIKey is CWZVSHDGFPOKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3S/c1-2-11-9(13)12-8-5-3-4-7(10)6-8/h3-6H,2,10H2,1H3,(H2,11,12,13).
What are the key properties of 1-(3-aminophenyl)-3-ethylthiourea?
1-(3-aminophenyl)-3-ethylthiourea has a molecular weight of 195.29 g/mol, XLogP of 1.58, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)-3-ethylthiourea is sourced from PubChem (CID 122416783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).