1-butyl-3-[1-(4-fluorophenyl)ethylideneamino]thiourea

C13H18FN3S — CID 3253568

IUPAC1-butyl-3-[1-(4-fluorophenyl)ethylideneamino]thiourea
SMILESCCCCNC(=S)NN=C(C)c1ccc(F)cc1
InChIInChI=1S/C13H18FN3S/c1-3-4-9-15-13(18)17-16-10(2)11-5-7-12(14)8-6-11/h5-8H,3-4,9H2,1-2H3,(H2,15,17,18)
InChIKeyRVJHKBZUPNEDLF-UHFFFAOYSA-N
MW267.37 g/mol
LogP2.81
Rot. Bonds5

About 1-butyl-3-[1-(4-fluorophenyl)ethylideneamino]thiourea

1-butyl-3-[1-(4-fluorophenyl)ethylideneamino]thiourea (PubChem CID 3253568) has the molecular formula C13H18FN3S and a molecular weight of 267.37 g/mol. Its IUPAC name is 1-butyl-3-[1-(4-fluorophenyl)ethylideneamino]thiourea.

Molecular Properties

Compound Name1-butyl-3-[1-(4-fluorophenyl)ethylideneamino]thiourea
PubChem CID3253568
Molecular FormulaC13H18FN3S
Molecular Weight267.37 g/mol
Exact Mass267.12
IUPAC Name1-butyl-3-[1-(4-fluorophenyl)ethylideneamino]thiourea
SMILESCCCCNC(=S)NN=C(C)c1ccc(F)cc1
InChIInChI=1S/C13H18FN3S/c1-3-4-9-15-13(18)17-16-10(2)11-5-7-12(14)8-6-11/h5-8H,3-4,9H2,1-2H3,(H2,15,17,18)
InChIKeyRVJHKBZUPNEDLF-UHFFFAOYSA-N
XLogP2.81
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

[(E)-1-(4-fluorophenyl)ethylideneamino]thiourea
CID 5397680
1-butyl-3-[(Z)-1-phenylbutylideneamino]thiourea
CID 7612825
1-[(4-fluorophenyl)methylideneamino]-3-octadecylthiourea
CID 3914155
1-ethyl-3-[1-(3-fluorophenyl)ethylideneamino]thiourea
CID 5108326
1-(4-fluorophenyl)-3-pentylthiourea
CID 19650686
1-butyl-3-[(E)-1-(1H-imidazo[4,5-b]pyridin-2-yl)ethylideneamino]thiourea
CID 135445972
N-[(Z)-1-(4-fluorophenyl)ethylideneamino]acetamide
CID 6022107
1-butyl-3-(1-pyridin-2-ylethylideneamino)thiourea;dichlorocopper
CID 3005753
1-[(E)-1-(3,4-dichlorophenyl)ethylideneamino]-3-(3-trimethylsilylpropyl)thiourea
CID 177402804
N,N'-bis[1-(4-fluorophenyl)ethylideneamino]octanediamide
CID 4172268
1-(1-phenylethylideneamino)-3-[4-[(1-pyridin-2-ylethylideneamino)carbamothioylamino]butyl]thiourea
CID 3005018
1-(2-methoxyethyl)-3-[(Z)-1-phenylethylideneamino]thiourea
CID 6038171

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[1-(4-fluorophenyl)ethylideneamino]thiourea?
The IUPAC name of 1-butyl-3-[1-(4-fluorophenyl)ethylideneamino]thiourea (CID 3253568) is 1-butyl-3-[1-(4-fluorophenyl)ethylideneamino]thiourea.
What is the SMILES notation for 1-butyl-3-[1-(4-fluorophenyl)ethylideneamino]thiourea?
The canonical SMILES for 1-butyl-3-[1-(4-fluorophenyl)ethylideneamino]thiourea is CCCCNC(=S)NN=C(C)c1ccc(F)cc1.
What is the InChIKey of 1-butyl-3-[1-(4-fluorophenyl)ethylideneamino]thiourea?
The InChIKey is RVJHKBZUPNEDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3S/c1-3-4-9-15-13(18)17-16-10(2)11-5-7-12(14)8-6-11/h5-8H,3-4,9H2,1-2H3,(H2,15,17,18).
What are the key properties of 1-butyl-3-[1-(4-fluorophenyl)ethylideneamino]thiourea?
1-butyl-3-[1-(4-fluorophenyl)ethylideneamino]thiourea has a molecular weight of 267.37 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[1-(4-fluorophenyl)ethylideneamino]thiourea is sourced from PubChem (CID 3253568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).