1-tert-butyl-3-[(3-fluorobenzoyl)amino]thiourea

C12H16FN3OS — CID 26286150

IUPAC1-tert-butyl-3-[(3-fluorobenzoyl)amino]thiourea
SMILESCC(C)(C)NC(=S)NNC(=O)c1cccc(F)c1
InChIInChI=1S/C12H16FN3OS/c1-12(2,3)14-11(18)16-15-10(17)8-5-4-6-9(13)7-8/h4-7H,1-3H3,(H,15,17)(H2,14,16,18)
InChIKeyBDOSKSLVJRHZQV-UHFFFAOYSA-N
MW269.34 g/mol
LogP1.73
Rot. Bonds1

About 1-tert-butyl-3-[(3-fluorobenzoyl)amino]thiourea

1-tert-butyl-3-[(3-fluorobenzoyl)amino]thiourea (PubChem CID 26286150) has the molecular formula C12H16FN3OS and a molecular weight of 269.34 g/mol. Its IUPAC name is 1-tert-butyl-3-[(3-fluorobenzoyl)amino]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[(3-fluorobenzoyl)amino]thiourea
PubChem CID26286150
Molecular FormulaC12H16FN3OS
Molecular Weight269.34 g/mol
Exact Mass269.10
IUPAC Name1-tert-butyl-3-[(3-fluorobenzoyl)amino]thiourea
SMILESCC(C)(C)NC(=S)NNC(=O)c1cccc(F)c1
InChIInChI=1S/C12H16FN3OS/c1-12(2,3)14-11(18)16-15-10(17)8-5-4-6-9(13)7-8/h4-7H,1-3H3,(H,15,17)(H2,14,16,18)
InChIKeyBDOSKSLVJRHZQV-UHFFFAOYSA-N
XLogP1.73
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.73
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

1-benzamido-3-tert-butylthiourea
CID 2743091
1-tert-butyl-3-[(3-cyanobenzoyl)amino]thiourea
CID 9425663
1-tert-butyl-3-[[3-(methoxymethyl)benzoyl]amino]thiourea
CID 9425953
1-tert-butyl-3-[[3-(dimethylsulfamoyl)benzoyl]amino]thiourea
CID 9425452
3-fluoro-N-[3-[(3-fluorobenzoyl)amino]-2,2-dimethylpropyl]benzamide
CID 2168496
N'-(4-ethylbenzoyl)-3-fluorobenzohydrazide
CID 7759216
3-fluoro-N'-sulfanylbenzohydrazide
CID 174650395
1-tert-butyl-3-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]thiourea
CID 9425633
3-fluoro-N-hydroxybenzamide
CID 5082377
1-tert-butyl-3-[[4-(methoxymethyl)benzoyl]amino]thiourea
CID 9425628
N-(1-amino-2-phenylpropan-2-yl)-3-fluorobenzamide
CID 105060344
N-tert-butyl-3-carbamothioylbenzamide
CID 24700887

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(3-fluorobenzoyl)amino]thiourea?
The IUPAC name of 1-tert-butyl-3-[(3-fluorobenzoyl)amino]thiourea (CID 26286150) is 1-tert-butyl-3-[(3-fluorobenzoyl)amino]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[(3-fluorobenzoyl)amino]thiourea?
The canonical SMILES for 1-tert-butyl-3-[(3-fluorobenzoyl)amino]thiourea is CC(C)(C)NC(=S)NNC(=O)c1cccc(F)c1.
What is the InChIKey of 1-tert-butyl-3-[(3-fluorobenzoyl)amino]thiourea?
The InChIKey is BDOSKSLVJRHZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3OS/c1-12(2,3)14-11(18)16-15-10(17)8-5-4-6-9(13)7-8/h4-7H,1-3H3,(H,15,17)(H2,14,16,18).
What are the key properties of 1-tert-butyl-3-[(3-fluorobenzoyl)amino]thiourea?
1-tert-butyl-3-[(3-fluorobenzoyl)amino]thiourea has a molecular weight of 269.34 g/mol, XLogP of 1.73, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(3-fluorobenzoyl)amino]thiourea is sourced from PubChem (CID 26286150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).