[3-fluoro-2-[(4-hydroxycyclohexyl)amino]phenyl]thiourea

C13H18FN3OS — CID 169359391

IUPAC[3-fluoro-2-[(4-hydroxycyclohexyl)amino]phenyl]thiourea
SMILESNC(=S)Nc1cccc(F)c1NC1CCC(O)CC1
InChIInChI=1S/C13H18FN3OS/c14-10-2-1-3-11(17-13(15)19)12(10)16-8-4-6-9(18)7-5-8/h1-3,8-9,16,18H,4-7H2,(H3,15,17,19)
InChIKeyUOGZXMDVKYUEKT-UHFFFAOYSA-N
MW283.37 g/mol
LogP2.20
Rot. Bonds3

About [3-fluoro-2-[(4-hydroxycyclohexyl)amino]phenyl]thiourea

[3-fluoro-2-[(4-hydroxycyclohexyl)amino]phenyl]thiourea (PubChem CID 169359391) has the molecular formula C13H18FN3OS and a molecular weight of 283.37 g/mol. Its IUPAC name is [3-fluoro-2-[(4-hydroxycyclohexyl)amino]phenyl]thiourea.

Molecular Properties

Compound Name[3-fluoro-2-[(4-hydroxycyclohexyl)amino]phenyl]thiourea
PubChem CID169359391
Molecular FormulaC13H18FN3OS
Molecular Weight283.37 g/mol
Exact Mass283.12
IUPAC Name[3-fluoro-2-[(4-hydroxycyclohexyl)amino]phenyl]thiourea
SMILESNC(=S)Nc1cccc(F)c1NC1CCC(O)CC1
InChIInChI=1S/C13H18FN3OS/c14-10-2-1-3-11(17-13(15)19)12(10)16-8-4-6-9(18)7-5-8/h1-3,8-9,16,18H,4-7H2,(H3,15,17,19)
InChIKeyUOGZXMDVKYUEKT-UHFFFAOYSA-N
XLogP2.20
TPSA70.31 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [3-fluoro-2-[(4-hydroxycyclohexyl)amino]phenyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-2-[(4-hydroxycyclohexyl)amino]phenyl]thiourea?
The IUPAC name of [3-fluoro-2-[(4-hydroxycyclohexyl)amino]phenyl]thiourea (CID 169359391) is [3-fluoro-2-[(4-hydroxycyclohexyl)amino]phenyl]thiourea.
What is the SMILES notation for [3-fluoro-2-[(4-hydroxycyclohexyl)amino]phenyl]thiourea?
The canonical SMILES for [3-fluoro-2-[(4-hydroxycyclohexyl)amino]phenyl]thiourea is NC(=S)Nc1cccc(F)c1NC1CCC(O)CC1.
What is the InChIKey of [3-fluoro-2-[(4-hydroxycyclohexyl)amino]phenyl]thiourea?
The InChIKey is UOGZXMDVKYUEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3OS/c14-10-2-1-3-11(17-13(15)19)12(10)16-8-4-6-9(18)7-5-8/h1-3,8-9,16,18H,4-7H2,(H3,15,17,19).
What are the key properties of [3-fluoro-2-[(4-hydroxycyclohexyl)amino]phenyl]thiourea?
[3-fluoro-2-[(4-hydroxycyclohexyl)amino]phenyl]thiourea has a molecular weight of 283.37 g/mol, XLogP of 2.20, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-2-[(4-hydroxycyclohexyl)amino]phenyl]thiourea is sourced from PubChem (CID 169359391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).