1-amino-3-(4,4-difluorocyclohexyl)thiourea

C7H13F2N3S — CID 131048777

IUPAC1-amino-3-(4,4-difluorocyclohexyl)thiourea
SMILESNNC(=S)NC1CCC(F)(F)CC1
InChIInChI=1S/C7H13F2N3S/c8-7(9)3-1-5(2-4-7)11-6(13)12-10/h5H,1-4,10H2,(H2,11,12,13)
InChIKeyDXVAVHRBYPYOLZ-UHFFFAOYSA-N
MW209.26 g/mol
LogP0.90
Rot. Bonds1

About 1-amino-3-(4,4-difluorocyclohexyl)thiourea

1-amino-3-(4,4-difluorocyclohexyl)thiourea (PubChem CID 131048777) has the molecular formula C7H13F2N3S and a molecular weight of 209.26 g/mol. Its IUPAC name is 1-amino-3-(4,4-difluorocyclohexyl)thiourea.

Molecular Properties

Compound Name1-amino-3-(4,4-difluorocyclohexyl)thiourea
PubChem CID131048777
Molecular FormulaC7H13F2N3S
Molecular Weight209.26 g/mol
Exact Mass209.08
IUPAC Name1-amino-3-(4,4-difluorocyclohexyl)thiourea
SMILESNNC(=S)NC1CCC(F)(F)CC1
InChIInChI=1S/C7H13F2N3S/c8-7(9)3-1-5(2-4-7)11-6(13)12-10/h5H,1-4,10H2,(H2,11,12,13)
InChIKeyDXVAVHRBYPYOLZ-UHFFFAOYSA-N
XLogP0.90
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.26
LogP ≤ 50.90
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-Cyclohexylthiosemicarbazide
CID 722813
1-Amino-3-(4,4,4-trifluorobutan-2-yl)thiourea
CID 105934286
1-Amino-3-(4,4,4-trifluorobutyl)thiourea
CID 115520715
1-Amino-3-(5,5,5-trifluoropentyl)thiourea
CID 115520716
1-Cyclohexyl-3-(methylamino)thiourea
CID 12869138
CID 177489416
CID 177489416

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(4,4-difluorocyclohexyl)thiourea?
The IUPAC name of 1-amino-3-(4,4-difluorocyclohexyl)thiourea (CID 131048777) is 1-amino-3-(4,4-difluorocyclohexyl)thiourea.
What is the SMILES notation for 1-amino-3-(4,4-difluorocyclohexyl)thiourea?
The canonical SMILES for 1-amino-3-(4,4-difluorocyclohexyl)thiourea is NNC(=S)NC1CCC(F)(F)CC1.
What is the InChIKey of 1-amino-3-(4,4-difluorocyclohexyl)thiourea?
The InChIKey is DXVAVHRBYPYOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F2N3S/c8-7(9)3-1-5(2-4-7)11-6(13)12-10/h5H,1-4,10H2,(H2,11,12,13).
What are the key properties of 1-amino-3-(4,4-difluorocyclohexyl)thiourea?
1-amino-3-(4,4-difluorocyclohexyl)thiourea has a molecular weight of 209.26 g/mol, XLogP of 0.90, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(4,4-difluorocyclohexyl)thiourea is sourced from PubChem (CID 131048777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).