1-(3,3-difluorobutanoylamino)-3-methylthiourea

C6H11F2N3OS — CID 130635033

IUPAC1-(3,3-difluorobutanoylamino)-3-methylthiourea
SMILESCNC(=S)NNC(=O)CC(C)(F)F
InChIInChI=1S/C6H11F2N3OS/c1-6(7,8)3-4(12)10-11-5(13)9-2/h3H2,1-2H3,(H,10,12)(H2,9,11,13)
InChIKeyASBBEIFQQSOCIY-UHFFFAOYSA-N
MW211.24 g/mol
LogP0.16
Rot. Bonds2

About 1-(3,3-difluorobutanoylamino)-3-methylthiourea

1-(3,3-difluorobutanoylamino)-3-methylthiourea (PubChem CID 130635033) has the molecular formula C6H11F2N3OS and a molecular weight of 211.24 g/mol. Its IUPAC name is 1-(3,3-difluorobutanoylamino)-3-methylthiourea.

Molecular Properties

Compound Name1-(3,3-difluorobutanoylamino)-3-methylthiourea
PubChem CID130635033
Molecular FormulaC6H11F2N3OS
Molecular Weight211.24 g/mol
Exact Mass211.06
IUPAC Name1-(3,3-difluorobutanoylamino)-3-methylthiourea
SMILESCNC(=S)NNC(=O)CC(C)(F)F
InChIInChI=1S/C6H11F2N3OS/c1-6(7,8)3-4(12)10-11-5(13)9-2/h3H2,1-2H3,(H,10,12)(H2,9,11,13)
InChIKeyASBBEIFQQSOCIY-UHFFFAOYSA-N
XLogP0.16
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclopropylcarbonyl)-N-methylhydrazinecarbothioamide
CID 4397681
1-Propionyl-4-methylthiosemicarbazide
CID 87145727
4-Methyl-1-(trifluoroacetyl)-3-thiosemicarbazide
CID 20189772
1-Butyl-3-[(2,2,2-trifluoroacetyl)amino]thiourea
CID 20189780
1-Propan-2-yl-3-[(2,2,2-trifluoroacetyl)amino]thiourea
CID 20189782
1-Trifluoroacetyl-4-ethyl-3-thiosemicarbazide
CID 20189787
1-Methyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiourea
CID 146466214
1-Acetamido-3-(2,2,2-trifluoroethyl)thiourea
CID 130628973
1-Ethyl-3-[(2-fluoro-2-methylpropanoyl)amino]thiourea
CID 130660985
1-Methyl-3-(3,3,3-trifluoropropanoylamino)thiourea
CID 130709118
1-Methyl-3-(pentanoylamino)thiourea
CID 175437807
1-(Butanoylamino)-3-methylthiourea
CID 15917369

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluorobutanoylamino)-3-methylthiourea?
The IUPAC name of 1-(3,3-difluorobutanoylamino)-3-methylthiourea (CID 130635033) is 1-(3,3-difluorobutanoylamino)-3-methylthiourea.
What is the SMILES notation for 1-(3,3-difluorobutanoylamino)-3-methylthiourea?
The canonical SMILES for 1-(3,3-difluorobutanoylamino)-3-methylthiourea is CNC(=S)NNC(=O)CC(C)(F)F.
What is the InChIKey of 1-(3,3-difluorobutanoylamino)-3-methylthiourea?
The InChIKey is ASBBEIFQQSOCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F2N3OS/c1-6(7,8)3-4(12)10-11-5(13)9-2/h3H2,1-2H3,(H,10,12)(H2,9,11,13).
What are the key properties of 1-(3,3-difluorobutanoylamino)-3-methylthiourea?
1-(3,3-difluorobutanoylamino)-3-methylthiourea has a molecular weight of 211.24 g/mol, XLogP of 0.16, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluorobutanoylamino)-3-methylthiourea is sourced from PubChem (CID 130635033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).