1-butan-2-yl-3-ethylthiourea

C7H16N2S — CID 19652064

IUPAC1-butan-2-yl-3-ethylthiourea
SMILESCCNC(=S)NC(C)CC
InChIInChI=1S/C7H16N2S/c1-4-6(3)9-7(10)8-5-2/h6H,4-5H2,1-3H3,(H2,8,9,10)
InChIKeyGJYDHUQLLMRLBF-UHFFFAOYSA-N
MW160.29 g/mol
LogP1.27
Rot. Bonds3

About 1-butan-2-yl-3-ethylthiourea

1-butan-2-yl-3-ethylthiourea (PubChem CID 19652064) has the molecular formula C7H16N2S and a molecular weight of 160.29 g/mol. Its IUPAC name is 1-butan-2-yl-3-ethylthiourea.

Molecular Properties

Compound Name1-butan-2-yl-3-ethylthiourea
PubChem CID19652064
Molecular FormulaC7H16N2S
Molecular Weight160.29 g/mol
Exact Mass160.10
IUPAC Name1-butan-2-yl-3-ethylthiourea
SMILESCCNC(=S)NC(C)CC
InChIInChI=1S/C7H16N2S/c1-4-6(3)9-7(10)8-5-2/h6H,4-5H2,1-3H3,(H2,8,9,10)
InChIKeyGJYDHUQLLMRLBF-UHFFFAOYSA-N
XLogP1.27
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.29
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,3-di(butan-2-yl)thiourea
CID 5366322
1-ethyl-3-(4-methylsulfanylbutan-2-yl)thiourea
CID 115635668
1-[(2R)-butan-2-yl]-3-[3-[[(2R)-butan-2-yl]carbamothioylamino]-2,2-dimethylpropyl]thiourea
CID 29057493
1-butan-2-yl-3-methylthiourea
CID 12906295
1-ethyl-3-(4-methylsulfinylbutan-2-yl)thiourea
CID 116510263
1-[(2S)-butan-2-yl]-3-(3-methoxypropyl)thiourea
CID 40553594
N-(butan-2-ylcarbamothioyl)-2,2-dimethylpropanamide
CID 19187679
1-butan-2-yl-3-(2-methylcyclopropyl)thiourea
CID 131134008
1-[(2S)-butan-2-yl]-3-cyclohexylthiourea
CID 799366
1-(4-methylsulfanylbutan-2-yl)-3-propylthiourea
CID 115635658
1-[(2R)-butan-2-yl]-3-(4-methylphenyl)thiourea
CID 8619656
1-[(2S)-butan-2-yl]-3-[(1S)-1-phenylethyl]thiourea
CID 101001984

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-ethylthiourea?
The IUPAC name of 1-butan-2-yl-3-ethylthiourea (CID 19652064) is 1-butan-2-yl-3-ethylthiourea.
What is the SMILES notation for 1-butan-2-yl-3-ethylthiourea?
The canonical SMILES for 1-butan-2-yl-3-ethylthiourea is CCNC(=S)NC(C)CC.
What is the InChIKey of 1-butan-2-yl-3-ethylthiourea?
The InChIKey is GJYDHUQLLMRLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2S/c1-4-6(3)9-7(10)8-5-2/h6H,4-5H2,1-3H3,(H2,8,9,10).
What are the key properties of 1-butan-2-yl-3-ethylthiourea?
1-butan-2-yl-3-ethylthiourea has a molecular weight of 160.29 g/mol, XLogP of 1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-ethylthiourea is sourced from PubChem (CID 19652064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).