1-(tert-butylamino)-3-(3-fluorophenyl)thiourea

C11H16FN3S — CID 2731799

IUPAC1-(tert-butylamino)-3-(3-fluorophenyl)thiourea
SMILESCC(C)(C)NNC(=S)Nc1cccc(F)c1
InChIInChI=1S/C11H16FN3S/c1-11(2,3)15-14-10(16)13-9-6-4-5-8(12)7-9/h4-7,15H,1-3H3,(H2,13,14,16)
InChIKeyMJUSVAAVXBETHH-UHFFFAOYSA-N
MW241.34 g/mol
LogP2.42
Rot. Bonds2

About 1-(tert-butylamino)-3-(3-fluorophenyl)thiourea

1-(tert-butylamino)-3-(3-fluorophenyl)thiourea (PubChem CID 2731799) has the molecular formula C11H16FN3S and a molecular weight of 241.34 g/mol. Its IUPAC name is 1-(tert-butylamino)-3-(3-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-(tert-butylamino)-3-(3-fluorophenyl)thiourea
PubChem CID2731799
Molecular FormulaC11H16FN3S
Molecular Weight241.34 g/mol
Exact Mass241.10
IUPAC Name1-(tert-butylamino)-3-(3-fluorophenyl)thiourea
SMILESCC(C)(C)NNC(=S)Nc1cccc(F)c1
InChIInChI=1S/C11H16FN3S/c1-11(2,3)15-14-10(16)13-9-6-4-5-8(12)7-9/h4-7,15H,1-3H3,(H2,13,14,16)
InChIKeyMJUSVAAVXBETHH-UHFFFAOYSA-N
XLogP2.42
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.34
LogP ≤ 52.42
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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Frequently Asked Questions

What is the IUPAC name of 1-(tert-butylamino)-3-(3-fluorophenyl)thiourea?
The IUPAC name of 1-(tert-butylamino)-3-(3-fluorophenyl)thiourea (CID 2731799) is 1-(tert-butylamino)-3-(3-fluorophenyl)thiourea.
What is the SMILES notation for 1-(tert-butylamino)-3-(3-fluorophenyl)thiourea?
The canonical SMILES for 1-(tert-butylamino)-3-(3-fluorophenyl)thiourea is CC(C)(C)NNC(=S)Nc1cccc(F)c1.
What is the InChIKey of 1-(tert-butylamino)-3-(3-fluorophenyl)thiourea?
The InChIKey is MJUSVAAVXBETHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FN3S/c1-11(2,3)15-14-10(16)13-9-6-4-5-8(12)7-9/h4-7,15H,1-3H3,(H2,13,14,16).
What are the key properties of 1-(tert-butylamino)-3-(3-fluorophenyl)thiourea?
1-(tert-butylamino)-3-(3-fluorophenyl)thiourea has a molecular weight of 241.34 g/mol, XLogP of 2.42, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tert-butylamino)-3-(3-fluorophenyl)thiourea is sourced from PubChem (CID 2731799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).