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

C4H8F3N3S — CID 63227135

IUPAC1-amino-3-(3,3,3-trifluoropropyl)thiourea
SMILESNNC(=S)NCCC(F)(F)F
InChIInChI=1S/C4H8F3N3S/c5-4(6,7)1-2-9-3(11)10-8/h1-2,8H2,(H2,9,10,11)
InChIKeyMELQNRYXMUKTJW-UHFFFAOYSA-N
MW187.19 g/mol
LogP0.28
Rot. Bonds2

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

1-amino-3-(3,3,3-trifluoropropyl)thiourea (PubChem CID 63227135) has the molecular formula C4H8F3N3S and a molecular weight of 187.19 g/mol. Its IUPAC name is 1-amino-3-(3,3,3-trifluoropropyl)thiourea.

Molecular Properties

Compound Name1-amino-3-(3,3,3-trifluoropropyl)thiourea
PubChem CID63227135
Molecular FormulaC4H8F3N3S
Molecular Weight187.19 g/mol
Exact Mass187.04
IUPAC Name1-amino-3-(3,3,3-trifluoropropyl)thiourea
SMILESNNC(=S)NCCC(F)(F)F
InChIInChI=1S/C4H8F3N3S/c5-4(6,7)1-2-9-3(11)10-8/h1-2,8H2,(H2,9,10,11)
InChIKeyMELQNRYXMUKTJW-UHFFFAOYSA-N
XLogP0.28
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 50.28
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

3-Amino-1-butylthiourea
CID 1810303
n-Propylhydrazinecarbothioamide
CID 1810736
1-Amino-3-(2,2,2-trifluoroethyl)thiourea
CID 33788311
1-Amino-3-(2,2-difluoroethyl)thiourea
CID 115407686
1-Amino-3-(4,4,4-trifluorobutan-2-yl)thiourea
CID 105934286
1-Amino-3-(2,2,3,3-tetrafluoropropyl)thiourea
CID 106294697
1-Amino-3-(4,4,4-trifluorobutyl)thiourea
CID 115520715
1-Amino-3-(5,5,5-trifluoropentyl)thiourea
CID 115520716
1-Amino-3-(2-fluoroethyl)thiourea
CID 130504363
1-Amino-3-(4-fluorobutyl)thiourea
CID 130592976
1-Amino-3-(3,3-difluorobutyl)thiourea
CID 130782605
3-Amino-1-{[1-(difluoromethyl)cyclopropyl]methyl}thiourea
CID 164651905

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(3,3,3-trifluoropropyl)thiourea?
The IUPAC name of 1-amino-3-(3,3,3-trifluoropropyl)thiourea (CID 63227135) is 1-amino-3-(3,3,3-trifluoropropyl)thiourea.
What is the SMILES notation for 1-amino-3-(3,3,3-trifluoropropyl)thiourea?
The canonical SMILES for 1-amino-3-(3,3,3-trifluoropropyl)thiourea is NNC(=S)NCCC(F)(F)F.
What is the InChIKey of 1-amino-3-(3,3,3-trifluoropropyl)thiourea?
The InChIKey is MELQNRYXMUKTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8F3N3S/c5-4(6,7)1-2-9-3(11)10-8/h1-2,8H2,(H2,9,10,11).
What are the key properties of 1-amino-3-(3,3,3-trifluoropropyl)thiourea?
1-amino-3-(3,3,3-trifluoropropyl)thiourea has a molecular weight of 187.19 g/mol, XLogP of 0.28, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(3,3,3-trifluoropropyl)thiourea is sourced from PubChem (CID 63227135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).