1-(3-chloro-4-fluorophenyl)-3-cycloheptylthiourea

C14H18ClFN2S — CID 8669396

IUPAC1-(3-chloro-4-fluorophenyl)-3-cycloheptylthiourea
SMILESFc1ccc(NC(=S)NC2CCCCCC2)cc1Cl
InChIInChI=1S/C14H18ClFN2S/c15-12-9-11(7-8-13(12)16)18-14(19)17-10-5-3-1-2-4-6-10/h7-10H,1-6H2,(H2,17,18,19)
InChIKeyQALIVMNDEGMPQT-UHFFFAOYSA-N
MW300.83 g/mol
LogP4.49
Rot. Bonds2

About 1-(3-chloro-4-fluorophenyl)-3-cycloheptylthiourea

1-(3-chloro-4-fluorophenyl)-3-cycloheptylthiourea (PubChem CID 8669396) has the molecular formula C14H18ClFN2S and a molecular weight of 300.83 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-cycloheptylthiourea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-cycloheptylthiourea
PubChem CID8669396
Molecular FormulaC14H18ClFN2S
Molecular Weight300.83 g/mol
Exact Mass300.09
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-cycloheptylthiourea
SMILESFc1ccc(NC(=S)NC2CCCCCC2)cc1Cl
InChIInChI=1S/C14H18ClFN2S/c15-12-9-11(7-8-13(12)16)18-14(19)17-10-5-3-1-2-4-6-10/h7-10H,1-6H2,(H2,17,18,19)
InChIKeyQALIVMNDEGMPQT-UHFFFAOYSA-N
XLogP4.49
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.83
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-fluorophenyl)-3-cyclopentylthiourea
CID 2105676
1-(4-chloro-3-fluorophenyl)-3-cyclohexylthiourea
CID 115577568
1-(3-chloro-4-fluorophenyl)-3-(4-hydroxycyclohexyl)thiourea
CID 8669353
1-(4-chlorophenyl)-3-cyclododecylthiourea
CID 17263329
1-(3-chloro-4-hydroxyphenyl)-3-cyclohexylthiourea
CID 87655575
1-(3-chloro-4-fluorophenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8625546
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-cycloheptylthiourea
CID 100601519
1-(3-chloro-4-fluorophenyl)-3-[(1S)-1-cyclohexylethyl]thiourea
CID 42645366
1-(3-chloro-4-fluorophenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea
CID 3495609
1-cyclohexyl-3-(3,4,5-trifluorophenyl)thiourea
CID 115645245
1-cyclohexyl-3-(3-fluoro-4-methoxyphenyl)thiourea
CID 115583535
1-cyclohexyl-3-(3-fluorophenyl)thiourea
CID 8657557

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-cycloheptylthiourea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-cycloheptylthiourea (CID 8669396) is 1-(3-chloro-4-fluorophenyl)-3-cycloheptylthiourea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-cycloheptylthiourea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-cycloheptylthiourea is Fc1ccc(NC(=S)NC2CCCCCC2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-cycloheptylthiourea?
The InChIKey is QALIVMNDEGMPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFN2S/c15-12-9-11(7-8-13(12)16)18-14(19)17-10-5-3-1-2-4-6-10/h7-10H,1-6H2,(H2,17,18,19).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-cycloheptylthiourea?
1-(3-chloro-4-fluorophenyl)-3-cycloheptylthiourea has a molecular weight of 300.83 g/mol, XLogP of 4.49, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-cycloheptylthiourea is sourced from PubChem (CID 8669396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).