1-tert-butyl-3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]thiourea

C14H18FN3OS — CID 9425511

IUPAC1-tert-butyl-3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]thiourea
SMILESCC(C)(C)NC(=S)NNC(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C14H18FN3OS/c1-14(2,3)16-13(20)18-17-12(19)9-6-10-4-7-11(15)8-5-10/h4-9H,1-3H3,(H,17,19)(H2,16,18,20)/b9-6+
InChIKeyZZQZVVNBMKMVTD-RMKNXTFCSA-N
MW295.38 g/mol
LogP2.13
Rot. Bonds2

About 1-tert-butyl-3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]thiourea

1-tert-butyl-3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]thiourea (PubChem CID 9425511) has the molecular formula C14H18FN3OS and a molecular weight of 295.38 g/mol. Its IUPAC name is 1-tert-butyl-3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]thiourea
PubChem CID9425511
Molecular FormulaC14H18FN3OS
Molecular Weight295.38 g/mol
Exact Mass295.12
IUPAC Name1-tert-butyl-3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]thiourea
SMILESCC(C)(C)NC(=S)NNC(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C14H18FN3OS/c1-14(2,3)16-13(20)18-17-12(19)9-6-10-4-7-11(15)8-5-10/h4-9H,1-3H3,(H,17,19)(H2,16,18,20)/b9-6+
InChIKeyZZQZVVNBMKMVTD-RMKNXTFCSA-N
XLogP2.13
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

1-tert-butyl-3-[[(E)-3-phenylprop-2-enoyl]amino]thiourea
CID 9425446
(E)-N-tert-butyl-3-(4-fluorophenyl)prop-2-enamide
CID 923522
N-tert-butyl-2-[3-(4-fluorophenyl)prop-2-enoylcarbamothioylamino]benzamide
CID 4936582
1-(4-chlorophenyl)-3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]thiourea
CID 9469163
1-(4-fluorophenyl)-3-[[(E)-3-phenylprop-2-enoyl]amino]thiourea
CID 9469508
1-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-3-tert-butylthiourea
CID 9425913
3,3,3-trifluoro-2-[3-(4-fluorophenyl)prop-2-enoylamino]-2-methylpropanoic acid
CID 79791686
N-(1-amino-2-methylpropan-2-yl)-3-(4-fluorophenyl)prop-2-enamide
CID 76988226
3-(dimethylamino)-N'-[(E)-3-(4-fluorophenyl)prop-2-enoyl]propanehydrazide
CID 9417640
(E)-3-(4-fluorophenyl)-N-[(4-hydroxyphenyl)carbamothioyl]prop-2-enamide
CID 920824
[3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-2,2-dimethylpropyl]-dimethylazanium
CID 9084038
1-tert-butyl-3-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]thiourea
CID 9425934

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]thiourea?
The IUPAC name of 1-tert-butyl-3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]thiourea (CID 9425511) is 1-tert-butyl-3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]thiourea?
The canonical SMILES for 1-tert-butyl-3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]thiourea is CC(C)(C)NC(=S)NNC(=O)/C=C/c1ccc(F)cc1.
What is the InChIKey of 1-tert-butyl-3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]thiourea?
The InChIKey is ZZQZVVNBMKMVTD-RMKNXTFCSA-N. The full InChI is InChI=1S/C14H18FN3OS/c1-14(2,3)16-13(20)18-17-12(19)9-6-10-4-7-11(15)8-5-10/h4-9H,1-3H3,(H,17,19)(H2,16,18,20)/b9-6+.
What are the key properties of 1-tert-butyl-3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]thiourea?
1-tert-butyl-3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]thiourea has a molecular weight of 295.38 g/mol, XLogP of 2.13, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]thiourea is sourced from PubChem (CID 9425511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).