1-butyl-3-(2-chloro-4-fluorophenyl)thiourea

C11H14ClFN2S — CID 8669064

IUPAC1-butyl-3-(2-chloro-4-fluorophenyl)thiourea
SMILESCCCCNC(=S)Nc1ccc(F)cc1Cl
InChIInChI=1S/C11H14ClFN2S/c1-2-3-6-14-11(16)15-10-5-4-8(13)7-9(10)12/h4-5,7H,2-3,6H2,1H3,(H2,14,15,16)
InChIKeyWNYAHORFYZQZRZ-UHFFFAOYSA-N
MW260.76 g/mol
LogP3.57
Rot. Bonds4

About 1-butyl-3-(2-chloro-4-fluorophenyl)thiourea

1-butyl-3-(2-chloro-4-fluorophenyl)thiourea (PubChem CID 8669064) has the molecular formula C11H14ClFN2S and a molecular weight of 260.76 g/mol. Its IUPAC name is 1-butyl-3-(2-chloro-4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-butyl-3-(2-chloro-4-fluorophenyl)thiourea
PubChem CID8669064
Molecular FormulaC11H14ClFN2S
Molecular Weight260.76 g/mol
Exact Mass260.06
IUPAC Name1-butyl-3-(2-chloro-4-fluorophenyl)thiourea
SMILESCCCCNC(=S)Nc1ccc(F)cc1Cl
InChIInChI=1S/C11H14ClFN2S/c1-2-3-6-14-11(16)15-10-5-4-8(13)7-9(10)12/h4-5,7H,2-3,6H2,1H3,(H2,14,15,16)
InChIKeyWNYAHORFYZQZRZ-UHFFFAOYSA-N
XLogP3.57
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.76
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(2-Chlorophenyl)thiourea
CID 737139
N-(2,5-Dichlorophenyl)thiourea
CID 2731095
4-Chlorophenyl-2-thiourea
CID 735843
1-(3-Chlorophenyl)-1H-imidazole-2-thiol
CID 2757790
1-(4-chlorophenyl)-1H-imidazole-2-thiol
CID 737890
Thiourea, (3-chlorophenyl)-
CID 2734794
1-Phenyl-3-propyl-2-thiourea
CID 2760408
3-(4-Chlorophenyl)-1,1-dimethyl-2-thiourea
CID 2731043
1-(2,4-Dichlorophenyl)-2-thiourea
CID 2746442
1-(2-Chlorophenyl)imidazoline-2-thione
CID 2757789
Thiourea, N-ethyl-N'-phenyl-
CID 2063659
1-(4-Chlorophenyl)-3-phenyl-2-thiourea
CID 853759

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(2-chloro-4-fluorophenyl)thiourea?
The IUPAC name of 1-butyl-3-(2-chloro-4-fluorophenyl)thiourea (CID 8669064) is 1-butyl-3-(2-chloro-4-fluorophenyl)thiourea.
What is the SMILES notation for 1-butyl-3-(2-chloro-4-fluorophenyl)thiourea?
The canonical SMILES for 1-butyl-3-(2-chloro-4-fluorophenyl)thiourea is CCCCNC(=S)Nc1ccc(F)cc1Cl.
What is the InChIKey of 1-butyl-3-(2-chloro-4-fluorophenyl)thiourea?
The InChIKey is WNYAHORFYZQZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClFN2S/c1-2-3-6-14-11(16)15-10-5-4-8(13)7-9(10)12/h4-5,7H,2-3,6H2,1H3,(H2,14,15,16).
What are the key properties of 1-butyl-3-(2-chloro-4-fluorophenyl)thiourea?
1-butyl-3-(2-chloro-4-fluorophenyl)thiourea has a molecular weight of 260.76 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(2-chloro-4-fluorophenyl)thiourea is sourced from PubChem (CID 8669064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).