1-amino-3-butan-2-ylthiourea

C5H13N3S — CID 3962768

IUPAC1-amino-3-butan-2-ylthiourea
SMILESCCC(C)NC(=S)NN
InChIInChI=1S/C5H13N3S/c1-3-4(2)7-5(9)8-6/h4H,3,6H2,1-2H3,(H2,7,8,9)
InChIKeyHCFLLXGBAPBKSA-UHFFFAOYSA-N
MW147.25 g/mol
LogP0.12
Rot. Bonds2

About 1-amino-3-butan-2-ylthiourea

1-amino-3-butan-2-ylthiourea (PubChem CID 3962768) has the molecular formula C5H13N3S and a molecular weight of 147.25 g/mol. Its IUPAC name is 1-amino-3-butan-2-ylthiourea.

Molecular Properties

Compound Name1-amino-3-butan-2-ylthiourea
PubChem CID3962768
Molecular FormulaC5H13N3S
Molecular Weight147.25 g/mol
Exact Mass147.08
IUPAC Name1-amino-3-butan-2-ylthiourea
SMILESCCC(C)NC(=S)NN
InChIInChI=1S/C5H13N3S/c1-3-4(2)7-5(9)8-6/h4H,3,6H2,1-2H3,(H2,7,8,9)
InChIKeyHCFLLXGBAPBKSA-UHFFFAOYSA-N
XLogP0.12
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.25
LogP ≤ 50.12
H-Bond Donors ≤ 53
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

4-Ethyl-3-thiosemicarbazide
CID 1551780
3-Amino-1-butylthiourea
CID 1810303
3-Amino-1-(butan-2-yl)-3-methylthiourea
CID 16226736
3-Amino-1-(3-methylbutyl)thiourea
CID 5151427
n-Propylhydrazinecarbothioamide
CID 1810736
3-Amino-1-butyl-3-methylthiourea
CID 2375050
3-Amino-1-cyclopropylthiourea
CID 1808158
4-Isopropyl-3-thiosemicarbazide
CID 1809376
1-Amino-3-(2,2-dimethylpropyl)thiourea
CID 2798089
1-Ethyl-3-(ethylcarbamothioylamino)thiourea
CID 3500055
3-Amino-1-cyclobutylthiourea
CID 52346214
1-Amino-3-(ethylcarbamothioylamino)thiourea
CID 130721573

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-butan-2-ylthiourea?
The IUPAC name of 1-amino-3-butan-2-ylthiourea (CID 3962768) is 1-amino-3-butan-2-ylthiourea.
What is the SMILES notation for 1-amino-3-butan-2-ylthiourea?
The canonical SMILES for 1-amino-3-butan-2-ylthiourea is CCC(C)NC(=S)NN.
What is the InChIKey of 1-amino-3-butan-2-ylthiourea?
The InChIKey is HCFLLXGBAPBKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N3S/c1-3-4(2)7-5(9)8-6/h4H,3,6H2,1-2H3,(H2,7,8,9).
What are the key properties of 1-amino-3-butan-2-ylthiourea?
1-amino-3-butan-2-ylthiourea has a molecular weight of 147.25 g/mol, XLogP of 0.12, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-butan-2-ylthiourea is sourced from PubChem (CID 3962768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).