1-amino-3-(3,3-difluorobutyl)thiourea

C5H11F2N3S — CID 130782605

IUPAC1-amino-3-(3,3-difluorobutyl)thiourea
SMILESCC(F)(F)CCNC(=S)NN
InChIInChI=1S/C5H11F2N3S/c1-5(6,7)2-3-9-4(11)10-8/h2-3,8H2,1H3,(H2,9,10,11)
InChIKeyUHLZUCIGCXQROC-UHFFFAOYSA-N
MW183.23 g/mol
LogP0.37
Rot. Bonds3

About 1-amino-3-(3,3-difluorobutyl)thiourea

1-amino-3-(3,3-difluorobutyl)thiourea (PubChem CID 130782605) has the molecular formula C5H11F2N3S and a molecular weight of 183.23 g/mol. Its IUPAC name is 1-amino-3-(3,3-difluorobutyl)thiourea.

Molecular Properties

Compound Name1-amino-3-(3,3-difluorobutyl)thiourea
PubChem CID130782605
Molecular FormulaC5H11F2N3S
Molecular Weight183.23 g/mol
Exact Mass183.06
IUPAC Name1-amino-3-(3,3-difluorobutyl)thiourea
SMILESCC(F)(F)CCNC(=S)NN
InChIInChI=1S/C5H11F2N3S/c1-5(6,7)2-3-9-4(11)10-8/h2-3,8H2,1H3,(H2,9,10,11)
InChIKeyUHLZUCIGCXQROC-UHFFFAOYSA-N
XLogP0.37
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 50.37
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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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(3,3-difluorobutyl)thiourea?
The IUPAC name of 1-amino-3-(3,3-difluorobutyl)thiourea (CID 130782605) is 1-amino-3-(3,3-difluorobutyl)thiourea.
What is the SMILES notation for 1-amino-3-(3,3-difluorobutyl)thiourea?
The canonical SMILES for 1-amino-3-(3,3-difluorobutyl)thiourea is CC(F)(F)CCNC(=S)NN.
What is the InChIKey of 1-amino-3-(3,3-difluorobutyl)thiourea?
The InChIKey is UHLZUCIGCXQROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11F2N3S/c1-5(6,7)2-3-9-4(11)10-8/h2-3,8H2,1H3,(H2,9,10,11).
What are the key properties of 1-amino-3-(3,3-difluorobutyl)thiourea?
1-amino-3-(3,3-difluorobutyl)thiourea has a molecular weight of 183.23 g/mol, XLogP of 0.37, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(3,3-difluorobutyl)thiourea is sourced from PubChem (CID 130782605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).