1-methyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentylamino)thiourea

C7H8F9N3S — CID 172699335

IUPAC1-methyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentylamino)thiourea
SMILESCNC(=S)NNCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H8F9N3S/c1-17-3(20)19-18-2-4(8,9)5(10,11)6(12,13)7(14,15)16/h18H,2H2,1H3,(H2,17,19,20)
InChIKeyCTDOGIOJIKVPNU-UHFFFAOYSA-N
MW337.21 g/mol
LogP2.05
Rot. Bonds5

About 1-methyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentylamino)thiourea

1-methyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentylamino)thiourea (PubChem CID 172699335) has the molecular formula C7H8F9N3S and a molecular weight of 337.21 g/mol. Its IUPAC name is 1-methyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentylamino)thiourea.

Molecular Properties

Compound Name1-methyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentylamino)thiourea
PubChem CID172699335
Molecular FormulaC7H8F9N3S
Molecular Weight337.21 g/mol
Exact Mass337.03
IUPAC Name1-methyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentylamino)thiourea
SMILESCNC(=S)NNCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H8F9N3S/c1-17-3(20)19-18-2-4(8,9)5(10,11)6(12,13)7(14,15)16/h18H,2H2,1H3,(H2,17,19,20)
InChIKeyCTDOGIOJIKVPNU-UHFFFAOYSA-N
XLogP2.05
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.21
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-Amino-3-(5,5,5-trifluoropentyl)thiourea
CID 115520716
1-Amino-3-(3,3-difluorobutyl)thiourea
CID 130782605

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentylamino)thiourea?
The IUPAC name of 1-methyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentylamino)thiourea (CID 172699335) is 1-methyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentylamino)thiourea.
What is the SMILES notation for 1-methyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentylamino)thiourea?
The canonical SMILES for 1-methyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentylamino)thiourea is CNC(=S)NNCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-methyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentylamino)thiourea?
The InChIKey is CTDOGIOJIKVPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F9N3S/c1-17-3(20)19-18-2-4(8,9)5(10,11)6(12,13)7(14,15)16/h18H,2H2,1H3,(H2,17,19,20).
What are the key properties of 1-methyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentylamino)thiourea?
1-methyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentylamino)thiourea has a molecular weight of 337.21 g/mol, XLogP of 2.05, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentylamino)thiourea is sourced from PubChem (CID 172699335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).